(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

C26H29NO5 — CID 57380849

IUPAC(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1
InChIKeyQWVOGENNJWSIPL-KRLQRQCXSA-N
MW435.52 g/mol
LogP4.00
Rot. Bonds4

About (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one

(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one (PubChem CID 57380849) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
PubChem CID57380849
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILESCO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1
InChIInChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1
InChIKeyQWVOGENNJWSIPL-KRLQRQCXSA-N
XLogP4.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The IUPAC name of (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one (CID 57380849) is (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one is CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1.
What is the InChIKey of (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
The InChIKey is QWVOGENNJWSIPL-KRLQRQCXSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1.
What are the key properties of (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one?
(3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one has a molecular weight of 435.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-[(E)-2-[(1R,3S)-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-4,5-dihydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 57380849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).