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

C25H38N2O4 — CID 7093297

IUPAC2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C25H38N2O4/c1-30-21-12-11-18(16-22(21)31-2)24-20-10-6-7-13-25(20,29)14-15-27(24)17-23(28)26-19-8-4-3-5-9-19/h11-12,16,19-20,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t20-,24-,25-/m0/s1
InChIKeyYTVLZQAMDFWOIX-OPXMRZJTSA-N
MW430.59 g/mol
LogP3.82
Rot. Bonds6

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

2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide (PubChem CID 7093297) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
PubChem CID7093297
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C25H38N2O4/c1-30-21-12-11-18(16-22(21)31-2)24-20-10-6-7-13-25(20,29)14-15-27(24)17-23(28)26-19-8-4-3-5-9-19/h11-12,16,19-20,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t20-,24-,25-/m0/s1
InChIKeyYTVLZQAMDFWOIX-OPXMRZJTSA-N
XLogP3.82
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide (CID 7093297) is 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide is COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide?
The InChIKey is YTVLZQAMDFWOIX-OPXMRZJTSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-30-21-12-11-18(16-22(21)31-2)24-20-10-6-7-13-25(20,29)14-15-27(24)17-23(28)26-19-8-4-3-5-9-19/h11-12,16,19-20,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t20-,24-,25-/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide?
2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide has a molecular weight of 430.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 7093297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).