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

C83H98Cl3FN12O14 — CID 159444566

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

ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 159444566) has the molecular formula C83H98Cl3FN12O14 and a molecular weight of 1613.12 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 159444566
• Molecular Formula: C83H98Cl3FN12O14
• Molecular Weight: 1613.12 g/mol
• Exact Mass: 1610.64
• IUPAC Name: ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C29H35ClN4O5.C28H32ClFN4O4.C26H31ClN4O5/c1-5-38-29(36)25-26(23-19-21(30)9-12-24(23)31-27(25)39-18-6-13-32(2)3)33-14-16-34(17-15-33)28(35)20-7-10-22(37-4)11-8-20;1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-9-21(30)10-7-19)22-18-20(29)8-11-23(22)31-26(24)38-17-5-12-32(2)3;1-4-34-26(33)22-23(30-11-13-31(14-12-30)25(32)21-7-5-15-35-21)19-17-18(27)8-9-20(19)28-24(22)36-16-6-10-29(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5,7-9,15,17H,4,6,10-14,16H2,1-3H3
• InChIKey: LSPJPPAFZQILKC-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 248.00 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.12
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate (CID 159444566) is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate.

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

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

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

The InChIKey is LSPJPPAFZQILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5.C28H32ClFN4O4.C26H31ClN4O5/c1-5-38-29(36)25-26(23-19-21(30)9-12-24(23)31-27(25)39-18-6-13-32(2)3)33-14-16-34(17-15-33)28(35)20-7-10-22(37-4)11-8-20;1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-9-21(30)10-7-19)22-18-20(29)8-11-23(22)31-26(24)38-17-5-12-32(2)3;1-4-34-26(33)22-23(30-11-13-31(14-12-30)25(32)21-7-5-15-35-21)19-17-18(27)8-9-20(19)28-24(22)36-16-6-10-29(2)3/h7-12,19H,5-6,13-18H2,1-4H3;6-11,18H,4-5,12-17H2,1-3H3;5,7-9,15,17H,4,6,10-14,16H2,1-3H3.

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

ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1613.12 g/mol, XLogP of 12.81, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 159444566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).