6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one

C30H26N4O2 — CID 88858053

IUPAC6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one
SMILES[C-]#[N+]c1ccc([C@@](C)(c2ccc3c(c2)c(-c2cccc(OC)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C30H26N4O2/c1-30(28-18-32-19-33(28)3,21-9-12-23(31-2)13-10-21)22-11-14-27-26(16-22)25(17-29(35)34(27)4)20-7-6-8-24(15-20)36-5/h6-19H,1,3-5H3/t30-/m0/s1
InChIKeyCSVOCMZFAIHERX-PMERELPUSA-N
MW474.56 g/mol
LogP5.85
Rot. Bonds5

About 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one

6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one (PubChem CID 88858053) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one
PubChem CID88858053
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one
SMILES[C-]#[N+]c1ccc([C@@](C)(c2ccc3c(c2)c(-c2cccc(OC)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C30H26N4O2/c1-30(28-18-32-19-33(28)3,21-9-12-23(31-2)13-10-21)22-11-14-27-26(16-22)25(17-29(35)34(27)4)20-7-6-8-24(15-20)36-5/h6-19H,1,3-5H3/t30-/m0/s1
InChIKeyCSVOCMZFAIHERX-PMERELPUSA-N
XLogP5.85
TPSA53.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-6-[methoxy-(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-methylquinolin-2-one
CID 46236479
4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 11592576
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 46237255
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;methane
CID 143910641
4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 21082006
6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one
CID 20748851
[(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium
CID 142082504
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 56843795
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 51002534
4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide
CID 58799322
4-(3-chlorophenyl)-6-[(3-chlorothiophen-2-yl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 22465424

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one (CID 88858053) is 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one is [C-]#[N+]c1ccc([C@@](C)(c2ccc3c(c2)c(-c2cccc(OC)c2)cc(=O)n3C)c2cncn2C)cc1.
What is the InChIKey of 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one?
The InChIKey is CSVOCMZFAIHERX-PMERELPUSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-30(28-18-32-19-33(28)3,21-9-12-23(31-2)13-10-21)22-11-14-27-26(16-22)25(17-29(35)34(27)4)20-7-6-8-24(15-20)36-5/h6-19H,1,3-5H3/t30-/m0/s1.
What are the key properties of 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one?
6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one has a molecular weight of 474.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4-isocyanophenyl)-1-(3-methylimidazol-4-yl)ethyl]-4-(3-methoxyphenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 88858053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).