2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile

C18H24N2O2 — CID 7537881

IUPAC2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1
InChIInChI=1S/C18H24N2O2/c1-22-15-7-5-14(6-8-15)17-16-4-2-3-9-18(16,21)10-12-20(17)13-11-19/h5-8,16-17,21H,2-4,9-10,12-13H2,1H3/t16-,17-,18-/m0/s1
InChIKeyFMBWXWJAWGGINB-BZSNNMDCSA-N
MW300.40 g/mol
LogP2.89
Rot. Bonds3

About 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile

2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile (PubChem CID 7537881) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
PubChem CID7537881
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1
InChIInChI=1S/C18H24N2O2/c1-22-15-7-5-14(6-8-15)17-16-4-2-3-9-18(16,21)10-12-20(17)13-11-19/h5-8,16-17,21H,2-4,9-10,12-13H2,1H3/t16-,17-,18-/m0/s1
InChIKeyFMBWXWJAWGGINB-BZSNNMDCSA-N
XLogP2.89
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile (CID 7537881) is 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile is COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1.
What is the InChIKey of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The InChIKey is FMBWXWJAWGGINB-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-15-7-5-14(6-8-15)17-16-4-2-3-9-18(16,21)10-12-20(17)13-11-19/h5-8,16-17,21H,2-4,9-10,12-13H2,1H3/t16-,17-,18-/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile has a molecular weight of 300.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 7537881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).