6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C39H49N5O8S — CID 54588094

About 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 54588094) has the molecular formula C39H49N5O8S and a molecular weight of 747.92 g/mol. Its IUPAC name is 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 54588094
• Molecular Formula: C39H49N5O8S
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.33
• IUPAC Name: 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCCCCCCCCCCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)cc23)c1
• InChI: InChI=1S/C39H49N5O8S/c1-25-19-28(21-30-35(25)42-22-31(39(40)48)36(30)43-26-13-12-14-27(20-26)51-2)53(49,50)18-11-9-7-5-3-4-6-8-10-17-41-23-33(46)29-15-16-32(45)37-38(29)52-24-34(47)44-37/h12-16,19-22,33,41,45-46H,3-11,17-18,23-24H2,1-2H3,(H2,40,48)(H,42,43)(H,44,47)/t33-/m0/s1
• InChIKey: ZIOGLCLRGKRNJJ-XIFFEERXSA-N
• XLogP: 6.04
• TPSA: 202.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 54588094) is 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)CCCCCCCCCCCNC[C@H](O)c4ccc(O)c5c4OCC(=O)N5)cc23)c1.

What is the InChIKey of 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is ZIOGLCLRGKRNJJ-XIFFEERXSA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-25-19-28(21-30-35(25)42-22-31(39(40)48)36(30)43-26-13-12-14-27(20-26)51-2)53(49,50)18-11-9-7-5-3-4-6-8-10-17-41-23-33(46)29-15-16-32(45)37-38(29)52-24-34(47)44-37/h12-16,19-22,33,41,45-46H,3-11,17-18,23-24H2,1-2H3,(H2,40,48)(H,42,43)(H,44,47)/t33-/m0/s1.

What are the key properties of 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 747.92 g/mol, XLogP of 6.04, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[11-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 54588094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).