6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C36H32N4O6S — CID 66988354

About 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 66988354) has the molecular formula C36H32N4O6S and a molecular weight of 648.74 g/mol. Its IUPAC name is 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 66988354
• Molecular Formula: C36H32N4O6S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.20
• IUPAC Name: 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(C#CCCCO)c5)c4)cc23)c1
• InChI: InChI=1S/C36H32N4O6S/c1-23-17-30(21-31-33(23)38-22-32(35(37)42)34(31)39-27-13-8-14-28(20-27)46-2)47(44,45)29-15-7-11-25(19-29)36(43)40-26-12-6-10-24(18-26)9-4-3-5-16-41/h6-8,10-15,17-22,41H,3,5,16H2,1-2H3,(H2,37,42)(H,38,39)(H,40,43)
• InChIKey: HFFPFPNQDKMFLY-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 66988354) is 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(C#CCCCO)c5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is HFFPFPNQDKMFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O6S/c1-23-17-30(21-31-33(23)38-22-32(35(37)42)34(31)39-27-13-8-14-28(20-27)46-2)47(44,45)29-15-7-11-25(19-29)36(43)40-26-12-6-10-24(18-26)9-4-3-5-16-41/h6-8,10-15,17-22,41H,3,5,16H2,1-2H3,(H2,37,42)(H,38,39)(H,40,43).

What are the key properties of 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 648.74 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 66988354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).