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

C82H91FN14O15 — CID 158533962

About 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

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 (PubChem CID 158533962) has the molecular formula C82H91FN14O15 and a molecular weight of 1531.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158533962
• Molecular Formula: C82H91FN14O15
• Molecular Weight: 1531.71 g/mol
• Exact Mass: 1530.68
• IUPAC Name: 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
• SMILES: COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCCN(C)C)c4ccc(C)cc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCN(C)C)c4ccc(C)cc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(Cc4ccc(F)cc4)c4ccc(C)cc34)CC2)cc1
• InChI: InChI=1S/C29H27FN4O5.C27H33N5O5.C26H31N5O5/c1-19-3-12-25-24(17-19)26(27(34(37)38)29(36)33(25)18-20-4-8-22(30)9-5-20)31-13-15-32(16-14-31)28(35)21-6-10-23(39-2)11-7-21;1-19-6-11-23-22(18-19)24(25(32(35)36)27(34)31(23)13-5-12-28(2)3)29-14-16-30(17-15-29)26(33)20-7-9-21(37-4)10-8-20;1-18-5-10-22-21(17-18)23(24(31(34)35)26(33)30(22)16-11-27(2)3)28-12-14-29(15-13-28)25(32)19-6-8-20(36-4)9-7-19/h3-12,17H,13-16,18H2,1-2H3;6-11,18H,5,12-17H2,1-4H3;5-10,17H,11-16H2,1-4H3
• InChIKey: HNSGDYNBULCJRR-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 300.24 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.71
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCCN(C)C)c4ccc(C)cc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(CCN(C)C)c4ccc(C)cc34)CC2)cc1.COc1ccc(C(=O)N2CCN(c3c([N+](=O)[O-])c(=O)n(Cc4ccc(F)cc4)c4ccc(C)cc34)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is HNSGDYNBULCJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5.C27H33N5O5.C26H31N5O5/c1-19-3-12-25-24(17-19)26(27(34(37)38)29(36)33(25)18-20-4-8-22(30)9-5-20)31-13-15-32(16-14-31)28(35)21-6-10-23(39-2)11-7-21;1-19-6-11-23-22(18-19)24(25(32(35)36)27(34)31(23)13-5-12-28(2)3)29-14-16-30(17-15-29)26(33)20-7-9-21(37-4)10-8-20;1-18-5-10-22-21(17-18)23(24(31(34)35)26(33)30(22)16-11-27(2)3)28-12-14-29(15-13-28)25(32)19-6-8-20(36-4)9-7-19/h3-12,17H,13-16,18H2,1-2H3;6-11,18H,5,12-17H2,1-4H3;5-10,17H,11-16H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 1531.71 g/mol, XLogP of 10.27, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).