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

C40H49N5O7S — CID 54588049

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

6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 54588049) has the molecular formula C40H49N5O7S and a molecular weight of 743.93 g/mol. Its IUPAC name is 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 54588049
• Molecular Formula: C40H49N5O7S
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.34
• IUPAC Name: 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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)c5[nH]c(=O)ccc45)cc23)c1
• InChI: InChI=1S/C40H49N5O7S/c1-26-21-29(23-32-37(26)43-24-33(40(41)49)38(32)44-27-13-12-14-28(22-27)52-2)53(50,51)20-11-9-7-5-3-4-6-8-10-19-42-25-35(47)30-15-17-34(46)39-31(30)16-18-36(48)45-39/h12-18,21-24,35,42,46-47H,3-11,19-20,25H2,1-2H3,(H2,41,49)(H,43,44)(H,45,48)/t35-/m0/s1
• InChIKey: HPDPEZZBIDKKJM-DHUJRADRSA-N
• XLogP: 6.55
• TPSA: 196.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 54588049) is 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

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

The canonical SMILES for 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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)c5[nH]c(=O)ccc45)cc23)c1.

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

The InChIKey is HPDPEZZBIDKKJM-DHUJRADRSA-N. The full InChI is InChI=1S/C40H49N5O7S/c1-26-21-29(23-32-37(26)43-24-33(40(41)49)38(32)44-27-13-12-14-28(22-27)52-2)53(50,51)20-11-9-7-5-3-4-6-8-10-19-42-25-35(47)30-15-17-34(46)39-31(30)16-18-36(48)45-39/h12-18,21-24,35,42,46-47H,3-11,19-20,25H2,1-2H3,(H2,41,49)(H,43,44)(H,45,48)/t35-/m0/s1.

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

6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 743.93 g/mol, XLogP of 6.55, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[11-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]undecylsulfonyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 54588049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).