5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile

C29H24ClN7O — CID 146248982

IUPAC5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(C#N)c(N2CCNC(=O)C2)cc1C
InChIInChI=1S/C29H24ClN7O/c1-17-11-25(36-10-9-33-27(38)16-36)20(14-31)13-24(17)37-28-22-12-19(18-3-6-21(30)7-4-18)5-8-23(22)34-15-26(28)35(2)29(37)32/h3-8,11-13,15,32H,9-10,16H2,1-2H3,(H,33,38)/b32-29+
InChIKeyGQKPGFFZHLOEEH-UUDCSCGESA-N
MW522.01 g/mol
LogP4.43
Rot. Bonds3

About 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile

5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile (PubChem CID 146248982) has the molecular formula C29H24ClN7O and a molecular weight of 522.01 g/mol. Its IUPAC name is 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile
PubChem CID146248982
Molecular FormulaC29H24ClN7O
Molecular Weight522.01 g/mol
Exact Mass521.17
IUPAC Name5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile
SMILES[H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(C#N)c(N2CCNC(=O)C2)cc1C
InChIInChI=1S/C29H24ClN7O/c1-17-11-25(36-10-9-33-27(38)16-36)20(14-31)13-24(17)37-28-22-12-19(18-3-6-21(30)7-4-18)5-8-23(22)34-15-26(28)35(2)29(37)32/h3-8,11-13,15,32H,9-10,16H2,1-2H3,(H,33,38)/b32-29+
InChIKeyGQKPGFFZHLOEEH-UUDCSCGESA-N
XLogP4.43
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-chlorophenyl)-1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-5-[(methylideneamino)methyl]phenyl]-3-methylimidazo[4,5-c]quinolin-2-imine
CID 156532654
3-[8-(3-aminophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
CID 146242878
5-[8-(4-chlorophenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134438118
5-[8-(3-fluorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-6-methyl-2-morpholin-4-ylpyridine-3-carbonitrile
CID 146249022
N-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-5-methyl-2-[(methylideneamino)methyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 156533020
8-(4-chlorophenyl)-3-methyl-1-(3-morpholin-4-ylcyclobutyl)imidazo[4,5-c]quinolin-2-imine
CID 146249032
3-[8-(4-chloro-3-methoxyphenyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-4-methylbenzonitrile
CID 134438375
methyl (NE)-N-[1-[5-cyano-2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-8-(3-fluorophenyl)-3-methylimidazo[4,5-c]quinolin-2-ylidene]carbamate
CID 156532664
1-[4-[4-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 146242899
3-[8-(4-chlorophenyl)-3-(2-hydroxyethyl)-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 134438093
4-methyl-3-[3-methyl-2-oxo-8-(1H-pyrrol-2-yl)imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 134438022
5-[1-(1,3-dimethylpyrazol-4-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-methoxypyridine-3-carbonitrile
CID 59619935

Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile (CID 146248982) is 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile is [H]/N=c1\n(C)c2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1cc(C#N)c(N2CCNC(=O)C2)cc1C.
What is the InChIKey of 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is GQKPGFFZHLOEEH-UUDCSCGESA-N. The full InChI is InChI=1S/C29H24ClN7O/c1-17-11-25(36-10-9-33-27(38)16-36)20(14-31)13-24(17)37-28-22-12-19(18-3-6-21(30)7-4-18)5-8-23(22)34-15-26(28)35(2)29(37)32/h3-8,11-13,15,32H,9-10,16H2,1-2H3,(H,33,38)/b32-29+.
What are the key properties of 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile?
5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 522.01 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-chlorophenyl)-2-imino-3-methylimidazo[4,5-c]quinolin-1-yl]-4-methyl-2-(3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 146248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).