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CAS 1455358-16-3 (S)-1′-(tert-butyl)-2′-oxo-1′,2′,5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3′-pyrrolo[2,3-b]pyridine]-3-carboxylic acid molecular structure lightbox
CAS RN: 1455358-16-3

(S)-1′-(tert-butyl)-2′-oxo-1′,2′,5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3′-pyrrolo[2,3-b]pyridine]-3-carboxylic acid

  • Product code: SSC-056858
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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 1455358-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1455358-16-3 / (6S)-1'-tert-butyl-2'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid

Standard CAS: 1455358-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1455358-16-3
Multi CAS
No
Molecular Formula
C19H19N3O3
Molecular Weight
337.400000
Exact Mass
337.142641
SMILES
CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)C(=O)O
InChI
InChI=1S/C19H19N3O3/c1-18(2,3)22-15-13(5-4-6-20-15)19(17(22)25)8-11-7-12(16(23)24)10-21-14(11)9-19/h4-7,10H,8-9H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKey
SNCFRKKJQVCWMN-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.76
TPSA
83.39

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
1.5
Consensus LogP
1.98
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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