2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide

C20H28N2O2 — CID 91835687

IUPAC2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H28N2O2/c1-2-13-21-19(23)15-22-14-12-20(24,16-8-4-3-5-9-16)17-10-6-7-11-18(17)22/h2-5,8-9,17-18,24H,1,6-7,10-15H2,(H,21,23)/t17-,18+,20+/m0/s1
InChIKeyDSCBQIZGQPWKNU-NLWGTHIKSA-N
MW328.46 g/mol
LogP2.44
Rot. Bonds5

About 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide

2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide (PubChem CID 91835687) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide
PubChem CID91835687
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H28N2O2/c1-2-13-21-19(23)15-22-14-12-20(24,16-8-4-3-5-9-16)17-10-6-7-11-18(17)22/h2-5,8-9,17-18,24H,1,6-7,10-15H2,(H,21,23)/t17-,18+,20+/m0/s1
InChIKeyDSCBQIZGQPWKNU-NLWGTHIKSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide (CID 91835687) is 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is DSCBQIZGQPWKNU-NLWGTHIKSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-13-21-19(23)15-22-14-12-20(24,16-8-4-3-5-9-16)17-10-6-7-11-18(17)22/h2-5,8-9,17-18,24H,1,6-7,10-15H2,(H,21,23)/t17-,18+,20+/m0/s1.
What are the key properties of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide?
2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 328.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 91835687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).