4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

C22H26N2O3 — CID 140548968

IUPAC4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C22H26N2O3/c1-15-13-16(14-20(25)23-15)21(26)24-12-11-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,13-14,18-19,27H,5-6,9-12H2,1H3,(H,23,25)/t18-,19+,22?/m1/s1
InChIKeyQHIWKBOVDCKMGX-DKPCLATOSA-N
MW366.46 g/mol
LogP2.98
Rot. Bonds2

About 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 140548968) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID140548968
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cc(=O)[nH]1
InChIInChI=1S/C22H26N2O3/c1-15-13-16(14-20(25)23-15)21(26)24-12-11-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,13-14,18-19,27H,5-6,9-12H2,1H3,(H,23,25)/t18-,19+,22?/m1/s1
InChIKeyQHIWKBOVDCKMGX-DKPCLATOSA-N
XLogP2.98
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one with MolForge

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Related Compounds

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-phenylphenyl)methanone
CID 140549023
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 59285813
[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
CID 59285574
7-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 59285601
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
CID 59285564
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1H-benzimidazol-2-yl)methanone
CID 59285494
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
CID 59285609
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 140548968) is 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cc(=O)[nH]1.
What is the InChIKey of 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is QHIWKBOVDCKMGX-DKPCLATOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-13-16(14-20(25)23-15)21(26)24-12-11-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,13-14,18-19,27H,5-6,9-12H2,1H3,(H,23,25)/t18-,19+,22?/m1/s1.
What are the key properties of 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 366.46 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 140548968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).