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

C84H105FN12O11S — CID 160976743

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

ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 160976743) has the molecular formula C84H105FN12O11S and a molecular weight of 1509.90 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 160976743
• Molecular Formula: C84H105FN12O11S
• Molecular Weight: 1509.90 g/mol
• Exact Mass: 1508.77
• IUPAC Name: ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(CCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.CCOC(=O)c1c(CCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2cccs2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C30H37FN4O3.C28H36N4O3S.C26H32N4O5/c1-5-38-30(37)27-26(8-6-7-15-33(3)4)32-25-14-9-21(2)20-24(25)28(27)34-16-18-35(19-17-34)29(36)22-10-12-23(31)13-11-22;1-5-35-28(34)25-23(9-6-7-13-30(3)4)29-22-12-11-20(2)19-21(22)26(25)31-14-16-32(17-15-31)27(33)24-10-8-18-36-24;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/h9-14,20H,5-8,15-19H2,1-4H3;8,10-12,18-19H,5-7,9,13-17H2,1-4H3;5-7,9-11,17H,4,8,12-16,18H2,1-3H3
• InChIKey: SYYXTQBDCUELFL-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 220.31 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.90
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 160976743) is ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-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 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(CCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.CCOC(=O)c1c(CCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2cccs2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccco2)CC1.

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

The InChIKey is SYYXTQBDCUELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3.C28H36N4O3S.C26H32N4O5/c1-5-38-30(37)27-26(8-6-7-15-33(3)4)32-25-14-9-21(2)20-24(25)28(27)34-16-18-35(19-17-34)29(36)22-10-12-23(31)13-11-22;1-5-35-28(34)25-23(9-6-7-13-30(3)4)29-22-12-11-20(2)19-21(22)26(25)31-14-16-32(17-15-31)27(33)24-10-8-18-36-24;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/h9-14,20H,5-8,15-19H2,1-4H3;8,10-12,18-19H,5-7,9,13-17H2,1-4H3;5-7,9-11,17H,4,8,12-16,18H2,1-3H3.

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

ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1509.90 g/mol, XLogP of 12.63, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(dimethylamino)butyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate;ethyl 2-[4-(dimethylamino)butyl]-6-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 160976743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).