1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile

C26H20ClN5O — CID 23646774

IUPAC1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIInChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3
InChIKeyCXXIJFIKGRRAOQ-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.83
Rot. Bonds5

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

1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile (PubChem CID 23646774) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
PubChem CID23646774
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC Name1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIInChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3
InChIKeyCXXIJFIKGRRAOQ-UHFFFAOYSA-N
XLogP4.83
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile with MolForge

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Related Compounds

Tipifarnib
CID 159324
R115777
CID 148193
6-[Amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-9-(3-chlorophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 9870627
Tipifarnib S enantiomer
CID 9935249
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
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-[(1-{[5-(3-chlorophenyl)-8-methyl-7-oxo-7,8-dihydro-1,8-naphthyridin-3-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646766
4-(3-chlorophenyl)-1-methyl-6-[(5-{[3-(morpholin-4-ylcarbonyl)-1H-pyrrol-1-yl]methyl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one
CID 23646775
4-(3-Chloro-phenyl)-6-[1-(4-chloro-phenyl)-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-1-methyl-1H-quinolin-2-one
CID 9891655
4-(3-Chloro-phenyl)-6-[(4-chloro-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-1-methyl-1H-quinolin-2-one
CID 9934578

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The IUPAC name of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile (CID 23646774) is 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21.
What is the InChIKey of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
The InChIKey is CXXIJFIKGRRAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O/c1-30-25-6-5-18(9-24(25)23(11-26(30)33)20-3-2-4-21(27)10-20)15-32-17-29-13-22(32)16-31-8-7-19(12-28)14-31/h2-11,13-14,17H,15-16H2,1H3.
What are the key properties of 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile?
1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile has a molecular weight of 453.93 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 23646774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).