6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one

C29H22ClN3O2 — CID 46208720

IUPAC6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1
InChIKeyJAHDAIPFBPPQHQ-GDLZYMKVSA-N
MW479.97 g/mol
LogP4.86
Rot. Bonds4

About 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one

6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one (PubChem CID 46208720) has the molecular formula C29H22ClN3O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one
PubChem CID46208720
Molecular FormulaC29H22ClN3O2
Molecular Weight479.97 g/mol
Exact Mass479.14
IUPAC Name6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1
InChIKeyJAHDAIPFBPPQHQ-GDLZYMKVSA-N
XLogP4.86
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(R)-(4-Chlorophenyl)(Methoxy)(1-Methyl-1h-Imidazol-5-Yl)methyl]-4-(2,6-Difluorophenyl)-1-Methylquinolin-2(1h)-One
CID 46237408
4-[(5-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl](hydroxy)methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 9826475
4-{[5-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 23646767
9-(3-Chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 11038422
3-(3-chlorophenyl)-5-[(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23646748
5-[(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-1-methyl-3-(naphthalen-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23646755
5-[(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23646756
4-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 23646768
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)(hydroxy)methyl]benzonitrile
CID 23646770
4-(3-Chloro-2-methylphenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 25258603
4-(3-Chloro-2-methylphenyl)-6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-1-methylquinolin-2(1H)-one
CID 44590272
6-[(4-Chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(2-methylphenyl)quinolin-2-one
CID 46237002

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one (CID 46208720) is 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one is C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1.
What is the InChIKey of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one?
The InChIKey is JAHDAIPFBPPQHQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1.
What are the key properties of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one?
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one has a molecular weight of 479.97 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 46208720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).