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

C46H42N6O7S — CID 149364753

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

6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 149364753) has the molecular formula C46H42N6O7S and a molecular weight of 822.94 g/mol. Its IUPAC name is 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 149364753
• Molecular Formula: C46H42N6O7S
• Molecular Weight: 822.94 g/mol
• Exact Mass: 822.28
• IUPAC Name: 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)Nc5ccc(C#CCCCNC[C@H](O)c6cc(O)cc7c6OCC(=O)N7)cc5)c4)cc23)c1
• InChI: InChI=1S/C46H42N6O7S/c1-27-18-35(23-37-42(27)49-24-38(45(47)56)43(37)50-31-10-7-11-33(20-31)58-2)60-34-12-6-9-29(19-34)46(57)51-30-15-13-28(14-16-30)8-4-3-5-17-48-25-40(54)36-21-32(53)22-39-44(36)59-26-41(55)52-39/h6-7,9-16,18-24,40,48,53-54H,3,5,17,25-26H2,1-2H3,(H2,47,56)(H,49,50)(H,51,57)(H,52,55)/t40-/m0/s1
• InChIKey: YIPXPAZNBHVBTQ-FAIXQHPJSA-N
• XLogP: 7.29
• TPSA: 197.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	822.94
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	7
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-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 149364753) is 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)Nc5ccc(C#CCCCNC[C@H](O)c6cc(O)cc7c6OCC(=O)N7)cc5)c4)cc23)c1.

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

The InChIKey is YIPXPAZNBHVBTQ-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H42N6O7S/c1-27-18-35(23-37-42(27)49-24-38(45(47)56)43(37)50-31-10-7-11-33(20-31)58-2)60-34-12-6-9-29(19-34)46(57)51-30-15-13-28(14-16-30)8-4-3-5-17-48-25-40(54)36-21-32(53)22-39-44(36)59-26-41(55)52-39/h6-7,9-16,18-24,40,48,53-54H,3,5,17,25-26H2,1-2H3,(H2,47,56)(H,49,50)(H,51,57)(H,52,55)/t40-/m0/s1.

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

6-[3-[[4-[5-[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 822.94 g/mol, XLogP of 7.29, 14 rotatable bonds, 7 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-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pent-1-ynyl]phenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 149364753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).