ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C83H99Cl3N12O13S — CID 157067053

About ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 157067053) has the molecular formula C83H99Cl3N12O13S and a molecular weight of 1611.20 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 157067053
• Molecular Formula: C83H99Cl3N12O13S
• Molecular Weight: 1611.20 g/mol
• Exact Mass: 1608.62
• IUPAC Name: ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O
• InChI: InChI=1S/C29H35ClN4O5.C28H32Cl2N4O4.C26H32N4O4S/c1-5-39-29(37)25-26(23-19-21(30)9-12-24(23)34(28(25)36)14-6-13-31(2)3)32-15-17-33(18-16-32)27(35)20-7-10-22(38-4)11-8-20;1-4-38-28(37)24-25(32-14-16-33(17-15-32)26(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)34(27(24)36)13-5-12-31(2)3;1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5-7,9-11,18H,4,8,12-17H2,1-3H3
• InChIKey: ABZPNKATQKCTLA-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 234.50 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.20
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 157067053) is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.

What is the InChIKey of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The InChIKey is ABZPNKATQKCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5.C28H32Cl2N4O4.C26H32N4O4S/c1-5-39-29(37)25-26(23-19-21(30)9-12-24(23)34(28(25)36)14-6-13-31(2)3)32-15-17-33(18-16-32)27(35)20-7-10-22(38-4)11-8-20;1-4-38-28(37)24-25(32-14-16-33(17-15-32)26(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)34(27(24)36)13-5-12-31(2)3;1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5-7,9-11,18H,4,8,12-17H2,1-3H3.

What are the key properties of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1611.20 g/mol, XLogP of 11.31, 25 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 157067053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).