6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C48H44N6O8S — CID 54588604

About 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 54588604) has the molecular formula C48H44N6O8S and a molecular weight of 864.98 g/mol. Its IUPAC name is 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 54588604
• Molecular Formula: C48H44N6O8S
• Molecular Weight: 864.98 g/mol
• Exact Mass: 864.29
• IUPAC Name: 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(C#CCCCNC[C@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1
• InChI: InChI=1S/C48H44N6O8S/c1-29-23-36(26-39-44(29)51-27-40(47(49)58)45(39)52-32-11-8-12-34(25-32)62-3)63(60,61)35-13-7-10-31(24-35)48(59)54(2)33-16-14-30(15-17-33)9-5-4-6-22-50-28-42(56)37-18-20-41(55)46-38(37)19-21-43(57)53-46/h7-8,10-21,23-27,42,50,55-56H,4,6,22,28H2,1-3H3,(H2,49,58)(H,51,52)(H,53,57)/t42-/m0/s1
• InChIKey: HGMLAXYLPHPJPU-WBCKFURZSA-N
• XLogP: 6.51
• TPSA: 217.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	864.98
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 54588604) is 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)c5ccc(C#CCCCNC[C@H](O)c6ccc(O)c7[nH]c(=O)ccc67)cc5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is HGMLAXYLPHPJPU-WBCKFURZSA-N. The full InChI is InChI=1S/C48H44N6O8S/c1-29-23-36(26-39-44(29)51-27-40(47(49)58)45(39)52-32-11-8-12-34(25-32)62-3)63(60,61)35-13-7-10-31(24-35)48(59)54(2)33-16-14-30(15-17-33)9-5-4-6-22-50-28-42(56)37-18-20-41(55)46-38(37)19-21-43(57)53-46/h7-8,10-21,23-27,42,50,55-56H,4,6,22,28H2,1-3H3,(H2,49,58)(H,51,52)(H,53,57)/t42-/m0/s1.

What are the key properties of 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 864.98 g/mol, XLogP of 6.51, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pent-1-ynyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 54588604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).