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

C79H83FN12O14 — CID 158419482

About 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

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 (PubChem CID 158419482) has the molecular formula C79H83FN12O14 and a molecular weight of 1443.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158419482
• Molecular Formula: C79H83FN12O14
• Molecular Weight: 1443.60 g/mol
• Exact Mass: 1442.61
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccccc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(Cc4ccccc4)c4ccccc34)CC2)cc1
• InChI: InChI=1S/C29H35FN4O4.C28H26N4O5.C22H22N4O5/c1-5-38-29(37)25-26(32-15-17-33(18-16-32)27(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)34(28(25)36)14-6-13-31(3)4;1-37-22-13-11-21(12-14-22)27(33)30-17-15-29(16-18-30)25-23-9-5-6-10-24(23)31(28(34)26(25)32(35)36)19-20-7-3-2-4-8-20;1-23-18-6-4-3-5-17(18)19(20(22(23)28)26(29)30)24-11-13-25(14-12-24)21(27)15-7-9-16(31-2)10-8-15/h7-12,19H,5-6,13-18H2,1-4H3;2-14H,15-19H2,1H3;3-10H,11-14H2,1-2H3
• InChIKey: HAHWHRFSDVAAKV-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 270.93 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.60
LogP ≤ 5	9.89
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccccc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(Cc4ccccc4)c4ccccc34)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is HAHWHRFSDVAAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4.C28H26N4O5.C22H22N4O5/c1-5-38-29(37)25-26(32-15-17-33(18-16-32)27(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)34(28(25)36)14-6-13-31(3)4;1-37-22-13-11-21(12-14-22)27(33)30-17-15-29(16-18-30)25-23-9-5-6-10-24(23)31(28(34)26(25)32(35)36)19-20-7-3-2-4-8-20;1-23-18-6-4-3-5-17(18)19(20(22(23)28)26(29)30)24-11-13-25(14-12-24)21(27)15-7-9-16(31-2)10-8-15/h7-12,19H,5-6,13-18H2,1-4H3;2-14H,15-19H2,1H3;3-10H,11-14H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1443.60 g/mol, XLogP of 9.89, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158419482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).