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CAS 313369-26-5 (6bR,10aS)-Ethyl 3-methyl-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-de]quinoxaline-8(9H)-carboxylate molecular structure lightbox
CAS RN: 313369-26-5

(6bR,10aS)-Ethyl 3-methyl-2,3,6b,7,10,10a-hexahydro-1H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-de]quinoxaline-8(9H)-carboxylate

  • Product code: SSC-136675
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 313369-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

313369-26-5 / ethyl (10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

Standard CAS: 313369-26-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313369-26-5
Multi CAS
Yes
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
InChI
InChI=1S/C17H23N3O2/c1-3-22-17(21)19-8-7-14-13(11-19)12-5-4-6-15-16(12)20(14)10-9-18(15)2/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14-/m0/s1
InChIKey
WHCUAJCNKSIETM-KBPBESRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
86.8
TPSA
36.02

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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