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

C51H48N6O9S — CID 71502950

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

6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 71502950) has the molecular formula C51H48N6O9S and a molecular weight of 921.05 g/mol. Its IUPAC name is 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 71502950
• Molecular Formula: C51H48N6O9S
• Molecular Weight: 921.05 g/mol
• Exact Mass: 920.32
• IUPAC Name: 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]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(-c6ccc(CCCCNC[C@H](O)c7ccc(O)c8c7OCC(=O)N8)cc6)c5)c4)cc23)c1
• InChI: InChI=1S/C51H48N6O9S/c1-30-22-39(26-41-46(30)54-27-42(50(52)61)47(41)55-36-12-7-13-37(25-36)65-2)67(63,64)38-14-6-10-34(24-38)51(62)56-35-11-5-9-33(23-35)32-17-15-31(16-18-32)8-3-4-21-53-28-44(59)40-19-20-43(58)48-49(40)66-29-45(60)57-48/h5-7,9-20,22-27,44,53,58-59H,3-4,8,21,28-29H2,1-2H3,(H2,52,61)(H,54,55)(H,56,62)(H,57,60)/t44-/m0/s1
• InChIKey: VWGFMDCMEIJJQL-SJARJILFSA-N
• XLogP: 7.83
• TPSA: 231.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.05
LogP ≤ 5	7.83
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-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 71502950) is 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]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(-c6ccc(CCCCNC[C@H](O)c7ccc(O)c8c7OCC(=O)N8)cc6)c5)c4)cc23)c1.

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

The InChIKey is VWGFMDCMEIJJQL-SJARJILFSA-N. The full InChI is InChI=1S/C51H48N6O9S/c1-30-22-39(26-41-46(30)54-27-42(50(52)61)47(41)55-36-12-7-13-37(25-36)65-2)67(63,64)38-14-6-10-34(24-38)51(62)56-35-11-5-9-33(23-35)32-17-15-31(16-18-32)8-3-4-21-53-28-44(59)40-19-20-43(58)48-49(40)66-29-45(60)57-48/h5-7,9-20,22-27,44,53,58-59H,3-4,8,21,28-29H2,1-2H3,(H2,52,61)(H,54,55)(H,56,62)(H,57,60)/t44-/m0/s1.

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

6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 921.05 g/mol, XLogP of 7.83, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[3-[4-[4-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butyl]phenyl]phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 71502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).