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

C76H92Cl2N14O13 — CID 159786968

About 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

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 (PubChem CID 159786968) has the molecular formula C76H92Cl2N14O13 and a molecular weight of 1480.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159786968
• Molecular Formula: C76H92Cl2N14O13
• Molecular Weight: 1480.56 g/mol
• Exact Mass: 1478.63
• IUPAC Name: 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
• SMILES: C.C.C.CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCCN(C)C)c4ccccc34)CC2)cc1.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2C
• InChI: InChI=1S/C26H31N5O5.C25H28ClN5O4.C22H21ClN4O4.3CH4/c1-27(2)13-6-14-30-22-8-5-4-7-21(22)23(24(26(30)33)31(34)35)28-15-17-29(18-16-28)25(32)19-9-11-20(36-3)12-10-19;1-27(2)12-5-13-30-21-7-4-3-6-20(21)22(23(25(30)33)31(34)35)28-14-16-29(17-15-28)24(32)18-8-10-19(26)11-9-18;1-14-3-8-18-17(13-14)19(20(27(30)31)22(29)24(18)2)25-9-11-26(12-10-25)21(28)15-4-6-16(23)7-5-15;;;/h4-5,7-12H,6,13-18H2,1-3H3;3-4,6-11H,5,12-17H2,1-2H3;3-8,13H,9-12H2,1-2H3;3*1H4
• InChIKey: NIBMYTXUFCDDIX-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 281.78 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.56
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCCN(C)C)c4ccccc34)CC2)cc1.Cc1ccc2c(c1)c(N1CCN(C(=O)c3ccc(Cl)cc3)CC1)c([N+](=O)[O-])c(=O)n2C.

What is the InChIKey of 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?

The InChIKey is NIBMYTXUFCDDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5.C25H28ClN5O4.C22H21ClN4O4.3CH4/c1-27(2)13-6-14-30-22-8-5-4-7-21(22)23(24(26(30)33)31(34)35)28-15-17-29(18-16-28)25(32)19-9-11-20(36-3)12-10-19;1-27(2)12-5-13-30-21-7-4-3-6-20(21)22(23(25(30)33)31(34)35)28-14-16-29(17-15-28)24(32)18-8-10-19(26)11-9-18;1-14-3-8-18-17(13-14)19(20(27(30)31)22(29)24(18)2)25-9-11-26(12-10-25)21(28)15-4-6-16(23)7-5-15;;;/h4-5,7-12H,6,13-18H2,1-3H3;3-4,6-11H,5,12-17H2,1-2H3;3-8,13H,9-12H2,1-2H3;3*1H4.

What are the key properties of 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?

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 has a molecular weight of 1480.56 g/mol, XLogP of 11.59, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159786968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).