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

C45H45N5O8S — CID 54588142

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

6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 54588142) has the molecular formula C45H45N5O8S and a molecular weight of 815.95 g/mol. Its IUPAC name is 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 54588142
• Molecular Formula: C45H45N5O8S
• Molecular Weight: 815.95 g/mol
• Exact Mass: 815.30
• IUPAC Name: 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccc(-c5ccc(CCCCCNC[C@H](O)c6ccc(O)c7c6OCC(=O)N7)cc5)cc4)cc23)c1
• InChI: InChI=1S/C45H45N5O8S/c1-27-21-34(23-36-41(27)48-24-37(45(46)54)42(36)49-31-8-6-9-32(22-31)57-2)59(55,56)33-16-14-30(15-17-33)29-12-10-28(11-13-29)7-4-3-5-20-47-25-39(52)35-18-19-38(51)43-44(35)58-26-40(53)50-43/h6,8-19,21-24,39,47,51-52H,3-5,7,20,25-26H2,1-2H3,(H2,46,54)(H,48,49)(H,50,53)/t39-/m0/s1
• InChIKey: DMARIDXGSAIIPJ-KDXMTYKHSA-N
• XLogP: 6.97
• TPSA: 202.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.95
LogP ≤ 5	6.97
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-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 54588142) is 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccc(-c5ccc(CCCCCNC[C@H](O)c6ccc(O)c7c6OCC(=O)N7)cc5)cc4)cc23)c1.

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

The InChIKey is DMARIDXGSAIIPJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H45N5O8S/c1-27-21-34(23-36-41(27)48-24-37(45(46)54)42(36)49-31-8-6-9-32(22-31)57-2)59(55,56)33-16-14-30(15-17-33)29-12-10-28(11-13-29)7-4-3-5-20-47-25-39(52)35-18-19-38(51)43-44(35)58-26-40(53)50-43/h6,8-19,21-24,39,47,51-52H,3-5,7,20,25-26H2,1-2H3,(H2,46,54)(H,48,49)(H,50,53)/t39-/m0/s1.

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

6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 815.95 g/mol, XLogP of 6.97, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[5-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]pentyl]phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 54588142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).