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

C44H42N6O9S — CID 70668227

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

6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 70668227) has the molecular formula C44H42N6O9S and a molecular weight of 830.92 g/mol. Its IUPAC name is 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 70668227
• Molecular Formula: C44H42N6O9S
• Molecular Weight: 830.92 g/mol
• Exact Mass: 830.27
• IUPAC Name: 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]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)Nc5ccc(CCCNC[C@H](O)c6cc(O)cc7c6OCC(=O)N7)cc5)c4)cc23)c1
• InChI: InChI=1S/C44H42N6O9S/c1-25-16-33(21-35-40(25)47-22-36(43(45)54)41(35)48-29-8-4-9-31(18-29)58-2)60(56,57)32-10-3-7-27(17-32)44(55)49-28-13-11-26(12-14-28)6-5-15-46-23-38(52)34-19-30(51)20-37-42(34)59-24-39(53)50-37/h3-4,7-14,16-22,38,46,51-52H,5-6,15,23-24H2,1-2H3,(H2,45,54)(H,47,48)(H,49,55)(H,50,53)/t38-/m0/s1
• InChIKey: KHHYCTSZOUZLMM-LHEWISCISA-N
• XLogP: 5.77
• TPSA: 231.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	830.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 70668227) is 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]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)Nc5ccc(CCCNC[C@H](O)c6cc(O)cc7c6OCC(=O)N7)cc5)c4)cc23)c1.

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

The InChIKey is KHHYCTSZOUZLMM-LHEWISCISA-N. The full InChI is InChI=1S/C44H42N6O9S/c1-25-16-33(21-35-40(25)47-22-36(43(45)54)41(35)48-29-8-4-9-31(18-29)58-2)60(56,57)32-10-3-7-27(17-32)44(55)49-28-13-11-26(12-14-28)6-5-15-46-23-38(52)34-19-30(51)20-37-42(34)59-24-39(53)50-37/h3-4,7-14,16-22,38,46,51-52H,5-6,15,23-24H2,1-2H3,(H2,45,54)(H,47,48)(H,49,55)(H,50,53)/t38-/m0/s1.

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

6-[3-[[4-[3-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 830.92 g/mol, XLogP of 5.77, 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-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 70668227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).