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CAS 2860033-58-3 1, 1-Dimethylethyl 3-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-3, 8-diazabicyclo[3.2.1]octane-8-carboxylate molecular structure lightbox
CAS RN: 2860033-58-3

1, 1-Dimethylethyl 3-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-3, 8-diazabicyclo[3.2.1]octane-8-carboxylate

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2860033-58-3 / tert-butyl 3-(6-chloro-2-methylquinoline-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

1,1-DIMETHYLETHYL 3-[(6-CHLORO-2-METHYL-4-QUINOLINYL)CARBONYL]-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE | H27587

Standard CAS: 2860033-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2860033-58-3
Multi CAS
No
Molecular Formula
C22H26CLN3O3
Molecular Weight
415.900000
Exact Mass
415.166269
SMILES
CC1=CC(=C2C=C(C=CC2=N1)Cl)C(=O)N3CC4CCC(C3)N4C(=O)OC(C)(C)C
InChI
InChI=1S/C22H26ClN3O3/c1-13-9-18(17-10-14(23)5-8-19(17)24-13)20(27)25-11-15-6-7-16(12-25)26(15)21(28)29-22(2,3)4/h5,8-10,15-16H,6-7,11-12H2,1-4H3
InChIKey
XQNHAZOCIJDDJX-UHFFFAOYSA-N
Synonyms
1,1-DIMETHYLETHYL 3-[(6-CHLORO-2-METHYL-4-QUINOLINYL)CARBONYL]-3,8-DIAZABICYCLO[3.2.1]OCTANE-8-CARBOXYLATE H27587

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
112.28
TPSA
62.74

LogP / Solubility

WLOGP
4.42
MLOGP
3.92
XLogP3
4
Consensus LogP
4.11
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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