(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

C24H31ClNO2+ — CID 7093914

IUPAC(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CC[NH+]1Cc1ccccc1Cl
InChIInChI=1S/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/p+1/t20-,23+,24+/m1/s1
InChIKeyCGAXGIVILAYNDK-QDSKXPNFSA-O
MW400.97 g/mol
LogP4.19
Rot. Bonds5

About (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (PubChem CID 7093914) has the molecular formula C24H31ClNO2+ and a molecular weight of 400.97 g/mol. Its IUPAC name is (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
PubChem CID7093914
Molecular FormulaC24H31ClNO2+
Molecular Weight400.97 g/mol
Exact Mass400.20
IUPAC Name(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
SMILESCCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CC[NH+]1Cc1ccccc1Cl
InChIInChI=1S/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/p+1/t20-,23+,24+/m1/s1
InChIKeyCGAXGIVILAYNDK-QDSKXPNFSA-O
XLogP4.19
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol with MolForge

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Related Compounds

(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529793
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561356
(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 2044040
2-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 2008028
(1S,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529549
(1R,4aS,8aR)-1-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561489
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562021
1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 53271401
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136
ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 3293337
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 907723
[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 5133333

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The IUPAC name of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol (CID 7093914) is (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol.
What is the SMILES notation for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The canonical SMILES for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CC[NH+]1Cc1ccccc1Cl.
What is the InChIKey of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
The InChIKey is CGAXGIVILAYNDK-QDSKXPNFSA-O. The full InChI is InChI=1S/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/p+1/t20-,23+,24+/m1/s1.
What are the key properties of (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol?
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol has a molecular weight of 400.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol is sourced from PubChem (CID 7093914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).