6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C45H44N6O9S — CID 71203316

About 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 71203316) has the molecular formula C45H44N6O9S and a molecular weight of 844.95 g/mol. Its IUPAC name is 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 71203316
• Molecular Formula: C45H44N6O9S
• Molecular Weight: 844.95 g/mol
• Exact Mass: 844.29
• IUPAC Name: 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]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)Nc5ccc(CCCNC[C@H](O)c6ccc(O)c7c6OCC(=O)N7)c(C)c5)c4)cc23)c1
• InChI: InChI=1S/C45H44N6O9S/c1-25-17-30(13-12-27(25)8-6-16-47-23-38(53)34-14-15-37(52)42-43(34)60-24-39(54)51-42)50-45(56)28-7-4-11-32(19-28)61(57,58)33-18-26(2)40-35(21-33)41(36(22-48-40)44(46)55)49-29-9-5-10-31(20-29)59-3/h4-5,7,9-15,17-22,38,47,52-53H,6,8,16,23-24H2,1-3H3,(H2,46,55)(H,48,49)(H,50,56)(H,51,54)/t38-/m0/s1
• InChIKey: QJQVDSJVNJMWJG-LHEWISCISA-N
• XLogP: 6.08
• TPSA: 231.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 71203316) is 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]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)Nc5ccc(CCCNC[C@H](O)c6ccc(O)c7c6OCC(=O)N7)c(C)c5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is QJQVDSJVNJMWJG-LHEWISCISA-N. The full InChI is InChI=1S/C45H44N6O9S/c1-25-17-30(13-12-27(25)8-6-16-47-23-38(53)34-14-15-37(52)42-43(34)60-24-39(54)51-42)50-45(56)28-7-4-11-32(19-28)61(57,58)33-18-26(2)40-35(21-33)41(36(22-48-40)44(46)55)49-29-9-5-10-31(20-29)59-3/h4-5,7,9-15,17-22,38,47,52-53H,6,8,16,23-24H2,1-3H3,(H2,46,55)(H,48,49)(H,50,56)(H,51,54)/t38-/m0/s1.

What are the key properties of 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 844.95 g/mol, XLogP of 6.08, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]-3-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 71203316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).