ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C83H99Cl2FN12O13 — CID 158716751

About ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158716751) has the molecular formula C83H99Cl2FN12O13 and a molecular weight of 1562.68 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 158716751
• Molecular Formula: C83H99Cl2FN12O13
• Molecular Weight: 1562.68 g/mol
• Exact Mass: 1560.68
• IUPAC Name: ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C29H35FN4O4.C28H32Cl2N4O4.C26H32N4O5/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4;1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)31-26(24)38-17-5-12-32(2)3;1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-17-34-21)19-9-5-6-10-20(19)27-24(22)35-18-8-12-28(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5-7,9-11,17H,4,8,12-16,18H2,1-3H3
• InChIKey: IJKDHKKGDYXMLJ-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 238.77 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.68
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158716751) is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The InChIKey is IJKDHKKGDYXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4.C28H32Cl2N4O4.C26H32N4O5/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4;1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-8-20(29)9-7-19)22-18-21(30)10-11-23(22)31-26(24)38-17-5-12-32(2)3;1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-17-34-21)19-9-5-6-10-20(19)27-24(22)35-18-8-12-28(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5-7,9-11,17H,4,8,12-16,18H2,1-3H3.

What are the key properties of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1562.68 g/mol, XLogP of 12.46, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158716751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).