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

C45H44N6O7S2 — CID 88881828

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

6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 88881828) has the molecular formula C45H44N6O7S2 and a molecular weight of 845.02 g/mol. Its IUPAC name is 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 88881828
• Molecular Formula: C45H44N6O7S2
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.27
• IUPAC Name: 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)Nc5ccc(CCCNC[C@H](OS)c6ccc(O)c7c6OCC(=O)N7)cc5C)c4)cc23)c1
• InChI: InChI=1S/C45H44N6O7S2/c1-25-17-27(7-6-16-47-23-38(58-59)33-13-15-37(52)42-43(33)57-24-39(53)51-42)12-14-36(25)50-45(55)28-8-4-11-31(19-28)60-32-18-26(2)40-34(21-32)41(35(22-48-40)44(46)54)49-29-9-5-10-30(20-29)56-3/h4-5,8-15,17-22,38,47,52,59H,6-7,16,23-24H2,1-3H3,(H2,46,54)(H,48,49)(H,50,55)(H,51,53)/t38-/m0/s1
• InChIKey: OVVNYLXILDAORJ-LHEWISCISA-N
• XLogP: 8.27
• TPSA: 186.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	8.27
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 88881828) is 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)Nc5ccc(CCCNC[C@H](OS)c6ccc(O)c7c6OCC(=O)N7)cc5C)c4)cc23)c1.

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

The InChIKey is OVVNYLXILDAORJ-LHEWISCISA-N. The full InChI is InChI=1S/C45H44N6O7S2/c1-25-17-27(7-6-16-47-23-38(58-59)33-13-15-37(52)42-43(33)57-24-39(53)51-42)12-14-36(25)50-45(55)28-8-4-11-31(19-28)60-32-18-26(2)40-34(21-32)41(35(22-48-40)44(46)54)49-29-9-5-10-30(20-29)56-3/h4-5,8-15,17-22,38,47,52,59H,6-7,16,23-24H2,1-3H3,(H2,46,54)(H,48,49)(H,50,55)(H,51,53)/t38-/m0/s1.

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

6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 845.02 g/mol, XLogP of 8.27, 16 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-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 88881828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).