2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile

C19H27N2O3+ — CID 7528531

IUPAC2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
SMILESCOc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2CC#N)c1
InChIInChI=1S/C19H26N2O3/c1-23-14-6-7-17(24-2)15(13-14)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/p+1/t16-,18+,19-/m0/s1
InChIKeyQMJFUVFWXGMIAN-UHOSZYNNSA-O
MW331.44 g/mol
LogP1.48
Rot. Bonds4

About 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile

2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile (PubChem CID 7528531) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
PubChem CID7528531
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
SMILESCOc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2CC#N)c1
InChIInChI=1S/C19H26N2O3/c1-23-14-6-7-17(24-2)15(13-14)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/p+1/t16-,18+,19-/m0/s1
InChIKeyQMJFUVFWXGMIAN-UHOSZYNNSA-O
XLogP1.48
TPSA66.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(1S,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7537878
(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,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,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-butylacetamide
CID 11907716
(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,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
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
(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 127254244
(1S,4aS,8aR)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7528476
(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-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-methylphenyl)acetamide
CID 11907418

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile?
The IUPAC name of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile (CID 7528531) is 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile is COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CC[NH+]2CC#N)c1.
What is the InChIKey of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile?
The InChIKey is QMJFUVFWXGMIAN-UHOSZYNNSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-23-14-6-7-17(24-2)15(13-14)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/p+1/t16-,18+,19-/m0/s1.
What are the key properties of 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile?
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile has a molecular weight of 331.44 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile is sourced from PubChem (CID 7528531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).