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

C21H31N3O2 — CID 56881973

IUPAC[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C21H31N3O2/c1-22-13-15-23(16-14-22)20(25)24-12-11-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,18-19,26H,5-6,9-16H2,1H3/t18-,19-,21+/m0/s1
InChIKeyGOBNLSIGZWUFGV-IRFCIJBXSA-N
MW357.50 g/mol
LogP2.51
Rot. Bonds1

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

[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 56881973) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID56881973
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)CC1
InChIInChI=1S/C21H31N3O2/c1-22-13-15-23(16-14-22)20(25)24-12-11-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,18-19,26H,5-6,9-16H2,1H3/t18-,19-,21+/m0/s1
InChIKeyGOBNLSIGZWUFGV-IRFCIJBXSA-N
XLogP2.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(2-adamantyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
CID 46231491
((4S,4aR,8aS)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)((S)-4-methylmorpholin-3-yl)methanone
CID 52918123
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54580223
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
CID 54580230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 54581225
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylmorpholin-3-yl)methanone
CID 54583230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
CID 54587109
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
CID 54587110
Decahydro-1-methyl-4-phenyl-4-quinolinol
CID 608837
4-hydroxy-N-methyl-4-phenyl-N-(2-(piperidin-1-yl)ethyl)piperidine-1-carboxamide
CID 44579473
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54587074
[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone
CID 56887606

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 56881973) is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)CC1.
What is the InChIKey of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GOBNLSIGZWUFGV-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-22-13-15-23(16-14-22)20(25)24-12-11-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,18-19,26H,5-6,9-16H2,1H3/t18-,19-,21+/m0/s1.
What are the key properties of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 56881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).