4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

C27H25ClN5O3P — CID 21302341

IUPAC4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCn1cncc1C(O)(c1ccc(P(C)(C)=O)nc1)c1ccc2c(c1)c(-c1cc(Cl)ccn1)cc(=O)n2C
InChIInChI=1S/C27H25ClN5O3P/c1-32-16-29-15-24(32)27(35,18-6-8-25(31-14-18)37(3,4)36)17-5-7-23-21(11-17)20(13-26(34)33(23)2)22-12-19(28)9-10-30-22/h5-16,35H,1-4H3
InChIKeyBPIDPCNIGNTEBH-UHFFFAOYSA-N
MW533.96 g/mol
LogP3.91
Rot. Bonds5

About 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (PubChem CID 21302341) has the molecular formula C27H25ClN5O3P and a molecular weight of 533.96 g/mol. Its IUPAC name is 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
PubChem CID21302341
Molecular FormulaC27H25ClN5O3P
Molecular Weight533.96 g/mol
Exact Mass533.14
IUPAC Name4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCn1cncc1C(O)(c1ccc(P(C)(C)=O)nc1)c1ccc2c(c1)c(-c1cc(Cl)ccn1)cc(=O)n2C
InChIInChI=1S/C27H25ClN5O3P/c1-32-16-29-15-24(32)27(35,18-6-8-25(31-14-18)37(3,4)36)17-5-7-23-21(11-17)20(13-26(34)33(23)2)22-12-19(28)9-10-30-22/h5-16,35H,1-4H3
InChIKeyBPIDPCNIGNTEBH-UHFFFAOYSA-N
XLogP3.91
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Cp-609754
CID 46208720
4-[(5-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl](hydroxy)methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 9826475
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
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-(2-methyl-4-pyridinyl)methanol
CID 74222221
(2,4-Dichloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-quinolin-4-ylmethanol
CID 117869728
6-[(4-Chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(2-methylphenyl)quinolin-2-one
CID 46237002
6-[(4-Chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-4-(2-fluorophenyl)-1-methylquinolin-2-one
CID 46237127
4-(phenyl)-6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-1-methylquinolin-2(1H)-one
CID 46237255
4-(4-chlorophenyl)-6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-1-methylquinolin-2(1H)-one
CID 46237257
4-(4-Fluorophenyl)-6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-1-methylquinolin-2(1H)-one
CID 46237259
4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 76335996
4-(3-Chlorophenyl)-6-((4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl)-1-methylquinolin-2(1H)-one
CID 9891739

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The IUPAC name of 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (CID 21302341) is 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is Cn1cncc1C(O)(c1ccc(P(C)(C)=O)nc1)c1ccc2c(c1)c(-c1cc(Cl)ccn1)cc(=O)n2C.
What is the InChIKey of 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The InChIKey is BPIDPCNIGNTEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN5O3P/c1-32-16-29-15-24(32)27(35,18-6-8-25(31-14-18)37(3,4)36)17-5-7-23-21(11-17)20(13-26(34)33(23)2)22-12-19(28)9-10-30-22/h5-16,35H,1-4H3.
What are the key properties of 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one has a molecular weight of 533.96 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-pyridinyl)-6-[(6-dimethylphosphoryl-3-pyridinyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 21302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).