6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C25H27NO2 — CID 178201996

IUPAC6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCC1CCC2NC(=O)C(C(=O)/C=C\c3ccccc3)C(c3ccccc3)C2C1
InChIInChI=1S/C25H27NO2/c1-17-12-14-21-20(16-17)23(19-10-6-3-7-11-19)24(25(28)26-21)22(27)15-13-18-8-4-2-5-9-18/h2-11,13,15,17,20-21,23-24H,12,14,16H2,1H3,(H,26,28)/b15-13-
InChIKeyZCWAIXYOPMSUEV-SQFISAMPSA-N
MW373.50 g/mol
LogP4.60
Rot. Bonds4

About 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 178201996) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID178201996
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCC1CCC2NC(=O)C(C(=O)/C=C\c3ccccc3)C(c3ccccc3)C2C1
InChIInChI=1S/C25H27NO2/c1-17-12-14-21-20(16-17)23(19-10-6-3-7-11-19)24(25(28)26-21)22(27)15-13-18-8-4-2-5-9-18/h2-11,13,15,17,20-21,23-24H,12,14,16H2,1H3,(H,26,28)/b15-13-
InChIKeyZCWAIXYOPMSUEV-SQFISAMPSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 166639776
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-6-methyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 156591366
6-fluoro-4-phenyl-3-[(E)-3-pyrimidin-4-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370060
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370146
3-[(E)-3-(5-bromo-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370096
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 156590019
4-(2-methylphenyl)-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370114
6-fluoro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-1,8-naphthyridin-2-one
CID 162370080
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 139080818

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 178201996) is 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is CC1CCC2NC(=O)C(C(=O)/C=C\c3ccccc3)C(c3ccccc3)C2C1.
What is the InChIKey of 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is ZCWAIXYOPMSUEV-SQFISAMPSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17-12-14-21-20(16-17)23(19-10-6-3-7-11-19)24(25(28)26-21)22(27)15-13-18-8-4-2-5-9-18/h2-11,13,15,17,20-21,23-24H,12,14,16H2,1H3,(H,26,28)/b15-13-.
What are the key properties of 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 373.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-3-[(Z)-3-phenylprop-2-enoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 178201996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).