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CAS 1476067-44-3 (1R,3S,5R,7R,8aS)-7-Ethylhexahydro-1-(6-hydroxy-4-quinolinyl)-3,7-methano-1H-pyrrolo[2,1-c][1,4]oxazine molecular structure lightbox
CAS RN: 1476067-44-3

(1R,3S,5R,7R,8aS)-7-Ethylhexahydro-1-(6-hydroxy-4-quinolinyl)-3,7-methano-1H-pyrrolo[2,1-c][1,4]oxazine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250403 25mg In stock Shanghai Inquiry
  • Product code: ICTE0974
  • Purity/Analytical Methods: >98.0%(HPLC)
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1476067-44-3 / 4-[(1R,3S,4R,6S)-1-ethyl-5-oxa-8-azatricyclo[4.3.1.03,8]decan-4-yl]quinolin-6-ol

Standard CAS: 1476067-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1476067-44-3
Multi CAS
No
Molecular Formula
C19H22N2O2
Molecular Weight
310.400000
Exact Mass
310.168128
SMILES
CC[C@@]12C[C@H]3CN(C1)[C@@H](C2)[C@H](O3)C4=C5C=C(C=CC5=NC=C4)O
InChI
InChI=1S/C19H22N2O2/c1-2-19-8-13-10-21(11-19)17(9-19)18(23-13)14-5-6-20-16-4-3-12(22)7-15(14)16/h3-7,13,17-18,22H,2,8-11H2,1H3/t13-,17-,18+,19-/m0/s1
InChIKey
DZHXBRDYIVRDPL-YFYLHZKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.34
TPSA
45.59

LogP / Solubility

WLOGP
3.25
MLOGP
2.88
XLogP3
2.7
Consensus LogP
2.94
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9

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