1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C21H28N4O2 — CID 56883840

IUPAC1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C21H28N4O2/c1-15-22-16(2)25(23-15)14-20(26)24-13-12-21(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)24/h3-5,8-9,18-19,27H,6-7,10-14H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyBJFQNPOMKOCLPU-IRFCIJBXSA-N
MW368.48 g/mol
LogP2.57
Rot. Bonds3

About 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 56883840) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID56883840
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C21H28N4O2/c1-15-22-16(2)25(23-15)14-20(26)24-13-12-21(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)24/h3-5,8-9,18-19,27H,6-7,10-14H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyBJFQNPOMKOCLPU-IRFCIJBXSA-N
XLogP2.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 56883840) is 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)n1.
What is the InChIKey of 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is BJFQNPOMKOCLPU-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-22-16(2)25(23-15)14-20(26)24-13-12-21(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)24/h3-5,8-9,18-19,27H,6-7,10-14H2,1-2H3/t18-,19-,21+/m0/s1.
What are the key properties of 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56883840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).