4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

C34H41ClN6O2S — CID 25218806

About 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 25218806) has the molecular formula C34H41ClN6O2S and a molecular weight of 633.26 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 25218806
• Molecular Formula: C34H41ClN6O2S
• Molecular Weight: 633.26 g/mol
• Exact Mass: 632.27
• IUPAC Name: 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: CCC1CCCCN1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC
• InChI: InChI=1S/C34H41ClN6O2S/c1-6-26-11-8-9-14-40(26)15-10-16-43-31-19-29-27(18-30(31)42-5)33(24(20-36)21-37-29)39-25-12-13-32(28(35)17-25)44-34-38-22(3)23(4)41(34)7-2/h12-13,17-19,21,26H,6-11,14-16H2,1-5H3,(H,37,39)
• InChIKey: HAEAAOTUSJOKET-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.26
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 25218806) is 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is CCC1CCCCN1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC.

What is the InChIKey of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is HAEAAOTUSJOKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O2S/c1-6-26-11-8-9-14-40(26)15-10-16-43-31-19-29-27(18-30(31)42-5)33(24(20-36)21-37-29)39-25-12-13-32(28(35)17-25)44-34-38-22(3)23(4)41(34)7-2/h12-13,17-19,21,26H,6-11,14-16H2,1-5H3,(H,37,39).

What are the key properties of 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?

4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 633.26 g/mol, XLogP of 8.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylanilino]-7-[3-(2-ethylpiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 25218806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).