4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile

C28H21ClN4O2 — CID 23646770

IUPAC4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H21ClN4O2/c1-32-25-10-7-19(11-24(25)23(13-27(32)34)21-3-2-4-22(29)12-21)16-33-17-31-15-26(33)28(35)20-8-5-18(14-30)6-9-20/h2-13,15,17,28,35H,16H2,1H3
InChIKeyAABNDRWQEYTFGH-UHFFFAOYSA-N
MW480.96 g/mol
LogP5.06
Rot. Bonds5

About 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile

4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile (PubChem CID 23646770) has the molecular formula C28H21ClN4O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile
PubChem CID23646770
Molecular FormulaC28H21ClN4O2
Molecular Weight480.96 g/mol
Exact Mass480.14
IUPAC Name4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H21ClN4O2/c1-32-25-10-7-19(11-24(25)23(13-27(32)34)21-3-2-4-22(29)12-21)16-33-17-31-15-26(33)28(35)20-8-5-18(14-30)6-9-20/h2-13,15,17,28,35H,16H2,1H3
InChIKeyAABNDRWQEYTFGH-UHFFFAOYSA-N
XLogP5.06
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-{[5-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 23646767
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 9869309
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-dichloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10185561
6-[(3-Chloro-4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3-chloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10278841
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
4-({3-[(3-chlorophenyl)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 23646758
4-[(5-{amino[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646763
N-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl})methyl}formamide
CID 23646764
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646765
4-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 23646768

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile (CID 23646770) is 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile?
The InChIKey is AABNDRWQEYTFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O2/c1-32-25-10-7-19(11-24(25)23(13-27(32)34)21-3-2-4-22(29)12-21)16-33-17-31-15-26(33)28(35)20-8-5-18(14-30)6-9-20/h2-13,15,17,28,35H,16H2,1H3.
What are the key properties of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile?
4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile has a molecular weight of 480.96 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 23646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).