6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C52H56N8O8S — CID 87226310

About 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 87226310) has the molecular formula C52H56N8O8S and a molecular weight of 953.13 g/mol. Its IUPAC name is 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• PubChem CID: 87226310
• Molecular Formula: C52H56N8O8S
• Molecular Weight: 953.13 g/mol
• Exact Mass: 952.39
• IUPAC Name: 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(CN(C)C(=O)N5CCN(c6ccc(CCCCNCC(O)c7ccc(O)c8[nH]c(=O)ccc78)cc6)CC5)c4)cc23)c1
• InChI: InChI=1S/C52H56N8O8S/c1-33-26-40(29-43-48(33)55-30-44(51(53)64)49(43)56-36-10-7-11-38(28-36)68-3)69(66,67)39-12-6-9-35(27-39)32-58(2)52(65)60-24-22-59(23-25-60)37-15-13-34(14-16-37)8-4-5-21-54-31-46(62)41-17-19-45(61)50-42(41)18-20-47(63)57-50/h6-7,9-20,26-30,46,54,61-62H,4-5,8,21-25,31-32H2,1-3H3,(H2,53,64)(H,55,56)(H,57,63)
• InChIKey: HNKVFGUELSKPMB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 223.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.13
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The IUPAC name of 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 87226310) is 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The canonical SMILES for 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(CN(C)C(=O)N5CCN(c6ccc(CCCCNCC(O)c7ccc(O)c8[nH]c(=O)ccc78)cc6)CC5)c4)cc23)c1.

What is the InChIKey of 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

The InChIKey is HNKVFGUELSKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N8O8S/c1-33-26-40(29-43-48(33)55-30-44(51(53)64)49(43)56-36-10-7-11-38(28-36)68-3)69(66,67)39-12-6-9-35(27-39)32-58(2)52(65)60-24-22-59(23-25-60)37-15-13-34(14-16-37)8-4-5-21-54-31-46(62)41-17-19-45(61)50-42(41)18-20-47(63)57-50/h6-7,9-20,26-30,46,54,61-62H,4-5,8,21-25,31-32H2,1-3H3,(H2,53,64)(H,55,56)(H,57,63).

What are the key properties of 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?

6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 953.13 g/mol, XLogP of 6.79, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[[4-[4-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]phenyl]piperazine-1-carbonyl]-methylamino]methyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 87226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).