4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one

C79H82Cl3FN14O12 — CID 159368483

IUPAC4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O4.C26H30ClN5O4.C25H28ClN5O4/c1-18-2-11-24-23(16-18)25(26(34(37)38)28(36)33(24)17-19-3-9-22(30)10-4-19)31-12-14-32(15-13-31)27(35)20-5-7-21(29)8-6-20;1-18-5-10-22-21(17-18)23(24(32(35)36)26(34)31(22)12-4-11-28(2)3)29-13-15-30(16-14-29)25(33)19-6-8-20(27)9-7-19;1-17-4-9-21-20(16-17)22(23(31(34)35)25(33)30(21)15-10-27(2)3)28-11-13-29(14-12-28)24(32)18-5-7-19(26)8-6-18/h2-11,16H,12-15,17H2,1H3;5-10,17H,4,11-16H2,1-3H3;4-9,16H,10-15H2,1-3H3
InChIKeyLJKWCDBFKXQOGX-UHFFFAOYSA-N
MW1544.97 g/mol
LogP12.20
Rot. Bonds18

About 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one

4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one (PubChem CID 159368483) has the molecular formula C79H82Cl3FN14O12 and a molecular weight of 1544.97 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one
PubChem CID159368483
Molecular FormulaC79H82Cl3FN14O12
Molecular Weight1544.97 g/mol
Exact Mass1542.53
IUPAC Name4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O4.C26H30ClN5O4.C25H28ClN5O4/c1-18-2-11-24-23(16-18)25(26(34(37)38)28(36)33(24)17-19-3-9-22(30)10-4-19)31-12-14-32(15-13-31)27(35)20-5-7-21(29)8-6-20;1-18-5-10-22-21(17-18)23(24(32(35)36)26(34)31(22)12-4-11-28(2)3)29-13-15-30(16-14-29)25(33)19-6-8-20(27)9-7-19;1-17-4-9-21-20(16-17)22(23(31(34)35)25(33)30(21)15-10-27(2)3)28-11-13-29(14-12-28)24(32)18-5-7-19(26)8-6-18/h2-11,16H,12-15,17H2,1H3;5-10,17H,4,11-16H2,1-3H3;4-9,16H,10-15H2,1-3H3
InChIKeyLJKWCDBFKXQOGX-UHFFFAOYSA-N
XLogP12.20
TPSA272.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.97
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one 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

1-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one;1-[(4-fluorophenyl)methyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-3-nitroquinolin-2-one
CID 158533962
1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
CID 157377203
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one
CID 23543810
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 161319134
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one;1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;methane
CID 159786968
1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 158419482
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
CID 58799271
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543755
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823
1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 158456136
1-benzyl-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543745
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one (CID 159368483) is 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one is Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one?
The InChIKey is LJKWCDBFKXQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O4.C26H30ClN5O4.C25H28ClN5O4/c1-18-2-11-24-23(16-18)25(26(34(37)38)28(36)33(24)17-19-3-9-22(30)10-4-19)31-12-14-32(15-13-31)27(35)20-5-7-21(29)8-6-20;1-18-5-10-22-21(17-18)23(24(32(35)36)26(34)31(22)12-4-11-28(2)3)29-13-15-30(16-14-29)25(33)19-6-8-20(27)9-7-19;1-17-4-9-21-20(16-17)22(23(31(34)35)25(33)30(21)15-10-27(2)3)28-11-13-29(14-12-28)24(32)18-5-7-19(26)8-6-18/h2-11,16H,12-15,17H2,1H3;5-10,17H,4,11-16H2,1-3H3;4-9,16H,10-15H2,1-3H3.
What are the key properties of 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one?
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one has a molecular weight of 1544.97 g/mol, XLogP of 12.20, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-3-nitroquinolin-2-one;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-6-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 159368483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).