![CAS 1020180-01-1 Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[3-[[3-(dimethylamino)propyl]amino]propyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1020180-01-1.gif)
CAS RN: 1020180-01-1
Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[3-[[3-(dimethylamino)propyl]amino]propyl]-
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS1020180-01-1
- Purity/Analytical Methods: >99.0%
1020180-01-1 / 7,18-bis[3-[3-(dimethylamino)propylamino]propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PDINN | 2,9-Bis(3-((3-(dimethylamino)propyl)amino)propyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | 2,9-Bis[3-[[3-(dimethylamino)propyl]amino]propyl]anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Basic Information
CAS
1020180-01-1
Multi CAS
No
Molecular Formula
C40H46N6O4
Molecular Weight
674.800000
Exact Mass
674.358054
SMILES
CN(C)CCCNCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCNCCCN(C)C)C1=O
InChI
InChI=1S/C40H46N6O4/c1-43(2)21-5-17-41-19-7-23-45-37(47)29-13-9-25-27-11-15-31-36-32(40(50)46(39(31)49)24-8-20-42-18-6-22-44(3)4)16-12-28(34(27)36)26-10-14-30(38(45)48)35(29)33(25)26/h9-16,41-42H,5-8,17-24H2,1-4H3
InChIKey
VZWNQPWSDNFOHN-UHFFFAOYSA-N
Synonyms
PDINN
2,9-Bis(3-((3-(dimethylamino)propyl)amino)propyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
2,9-Bis[3-[[3-(dimethylamino)propyl]amino]propyl]anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
SCHEMBL25076150
SCHEMBL30120671
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
20
Fraction Csp3
0.4
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
2
Molar refractivity
199.7
TPSA
105.3
LogP / Solubility
WLOGP
4.79
MLOGP
4.27
XLogP3
4.4
Consensus LogP
4.49
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
3-(Cyclopropylsulfonyl)phenylboronic acid
- CAS RN: 1020204-12-9
- Product Code: starshine_CAS1020204-12-9
- Purity/Analytical method: >99.0%
-
1-(3-CHLOROPHENYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
- CAS RN: 1020240-39-4
- Product Code: starshine_CAS1020240-39-4
- Purity/Analytical method: >99.0%
-
2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile
- CAS RN: 1020252-22-5
- Product Code: SSC-003259
-
3-broMo-2-Methoxy-5-(trifluoroMethyl)pyridine
- CAS RN: 1020252-76-9
- Product Code: SSC-003260
-
4-Bromo-N-(tert-butyl)-3-(trifluoromethyl)-benzenesulfonamide
- CAS RN: 1020253-06-8
- Product Code: SSC-003261
-
![CAS 1020252-22-5 2-[(2,2-DiMethyl-4,6-dioxo-[1,3]dioxan-5-ylideneMethyl)-aMino]-benzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1020252-22-5.gif)
