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

C53H58N6O9SSi — CID 89350046

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

6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 89350046) has the molecular formula C53H58N6O9SSi and a molecular weight of 983.23 g/mol. Its IUPAC name is 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 89350046
• Molecular Formula: C53H58N6O9SSi
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.38
• IUPAC Name: 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-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(C#CCC(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(O)c7c6OCC(=O)N7)cc5C)c4)cc23)c1
• InChI: InChI=1S/C53H58N6O9SSi/c1-31-23-34(14-10-13-33(3)55-29-45(68-70(8,9)53(4,5)6)40-20-22-44(60)49-50(40)67-30-46(61)59-49)19-21-43(31)58-52(63)35-15-11-18-38(25-35)69(64,65)39-24-32(2)47-41(27-39)48(42(28-56-47)51(54)62)57-36-16-12-17-37(26-36)66-7/h11-12,15-28,33,45,55,60H,13,29-30H2,1-9H3,(H2,54,62)(H,56,57)(H,58,63)(H,59,61)/t33?,45-/m0/s1
• InChIKey: ZGQSUJAIKJCWRB-JWERODGISA-N
• XLogP: 9.31
• TPSA: 220.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 89350046) is 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-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(C#CCC(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c6ccc(O)c7c6OCC(=O)N7)cc5C)c4)cc23)c1.

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

The InChIKey is ZGQSUJAIKJCWRB-JWERODGISA-N. The full InChI is InChI=1S/C53H58N6O9SSi/c1-31-23-34(14-10-13-33(3)55-29-45(68-70(8,9)53(4,5)6)40-20-22-44(60)49-50(40)67-30-46(61)59-49)19-21-43(31)58-52(63)35-15-11-18-38(25-35)69(64,65)39-24-32(2)47-41(27-39)48(42(28-56-47)51(54)62)57-36-16-12-17-37(26-36)66-7/h11-12,15-28,33,45,55,60H,13,29-30H2,1-9H3,(H2,54,62)(H,56,57)(H,58,63)(H,59,61)/t33?,45-/m0/s1.

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

6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 983.23 g/mol, XLogP of 9.31, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]-2-methylphenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 89350046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).