1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

C75H70Cl3N13O13S — CID 157326086

IUPAC1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3cccs3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.O=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C27H22Cl2N4O4.C25H21ClN4O5.C23H27N5O4S/c28-20-8-6-19(7-9-20)26(34)31-14-12-30(13-15-31)24-22-16-21(29)10-11-23(22)32(27(35)25(24)33(36)37)17-18-4-2-1-3-5-18;26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-16-6-7-18-17(15-16)20(21(28(31)32)23(30)27(18)13-8-24(2)3)25-9-11-26(12-10-25)22(29)19-5-4-14-33-19/h1-11,16H,12-15,17H2;1-9,14-15H,10-13,16H2;4-7,14-15H,8-13H2,1-3H3
InChIKeyBESSFRDWSIBSIT-UHFFFAOYSA-N
MW1499.89 g/mol
LogP12.20
Rot. Bonds16

About 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 157326086) has the molecular formula C75H70Cl3N13O13S and a molecular weight of 1499.89 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID157326086
Molecular FormulaC75H70Cl3N13O13S
Molecular Weight1499.89 g/mol
Exact Mass1497.40
IUPAC Name1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCc1ccc2c(c1)c(N1CCN(C(=O)c3cccs3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.O=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C27H22Cl2N4O4.C25H21ClN4O5.C23H27N5O4S/c28-20-8-6-19(7-9-20)26(34)31-14-12-30(13-15-31)24-22-16-21(29)10-11-23(22)32(27(35)25(24)33(36)37)17-18-4-2-1-3-5-18;26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-16-6-7-18-17(15-16)20(21(28(31)32)23(30)27(18)13-8-24(2)3)25-9-11-26(12-10-25)22(29)19-5-4-14-33-19/h1-11,16H,12-15,17H2;1-9,14-15H,10-13,16H2;4-7,14-15H,8-13H2,1-3H3
InChIKeyBESSFRDWSIBSIT-UHFFFAOYSA-N
XLogP12.20
TPSA282.45 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.89
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 157326086) is 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is Cc1ccc2c(c1)c(N1CCN(C(=O)c3cccs3)CC1)c([N+](=O)[O-])c(=O)n2CCN(C)C.O=C(c1ccc(Cl)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is BESSFRDWSIBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4.C25H21ClN4O5.C23H27N5O4S/c28-20-8-6-19(7-9-20)26(34)31-14-12-30(13-15-31)24-22-16-21(29)10-11-23(22)32(27(35)25(24)33(36)37)17-18-4-2-1-3-5-18;26-18-8-9-20-19(15-18)22(27-10-12-28(13-11-27)24(31)21-7-4-14-35-21)23(30(33)34)25(32)29(20)16-17-5-2-1-3-6-17;1-16-6-7-18-17(15-16)20(21(28(31)32)23(30)27(18)13-8-24(2)3)25-9-11-26(12-10-25)22(29)19-5-4-14-33-19/h1-11,16H,12-15,17H2;1-9,14-15H,10-13,16H2;4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1499.89 g/mol, XLogP of 12.20, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-benzyl-6-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-[2-(dimethylamino)ethyl]-6-methyl-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 157326086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).