4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide

C35H39N5O6S — CID 86659096

IUPAC4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCN(CCCCCC=O)CC5)c4)cc23)c1
InChIInChI=1S/C35H39N5O6S/c1-24-19-29(22-30-32(24)37-23-31(34(36)42)33(30)38-26-10-8-11-27(21-26)46-2)47(44,45)28-12-7-9-25(20-28)35(43)40-16-14-39(15-17-40)13-5-3-4-6-18-41/h7-12,18-23H,3-6,13-17H2,1-2H3,(H2,36,42)(H,37,38)
InChIKeyQYWGWAYVNXNSKL-UHFFFAOYSA-N
MW657.79 g/mol
LogP4.74
Rot. Bonds13

About 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide

4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide (PubChem CID 86659096) has the molecular formula C35H39N5O6S and a molecular weight of 657.79 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
PubChem CID86659096
Molecular FormulaC35H39N5O6S
Molecular Weight657.79 g/mol
Exact Mass657.26
IUPAC Name4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCN(CCCCCC=O)CC5)c4)cc23)c1
InChIInChI=1S/C35H39N5O6S/c1-24-19-29(22-30-32(24)37-23-31(34(36)42)33(30)38-26-10-8-11-27(21-26)46-2)47(44,45)28-12-7-9-25(20-28)35(43)40-16-14-39(15-17-40)13-5-3-4-6-18-41/h7-12,18-23H,3-6,13-17H2,1-2H3,(H2,36,42)(H,37,38)
InChIKeyQYWGWAYVNXNSKL-UHFFFAOYSA-N
XLogP4.74
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]piperazine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988288
4-(3-methoxyanilino)-8-methyl-6-[3-(piperazine-1-carbonyl)phenyl]sulfonylquinoline-3-carboxamide
CID 66988311
6-[3-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]piperidine-1-carbonyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988582
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
2-[4-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfonylbenzoyl]amino]phenyl]ethylcarbamic acid
CID 66988320
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
6-[3-[[4-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 71290282

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide (CID 86659096) is 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N5CCN(CCCCCC=O)CC5)c4)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide?
The InChIKey is QYWGWAYVNXNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6S/c1-24-19-29(22-30-32(24)37-23-31(34(36)42)33(30)38-26-10-8-11-27(21-26)46-2)47(44,45)28-12-7-9-25(20-28)35(43)40-16-14-39(15-17-40)13-5-3-4-6-18-41/h7-12,18-23H,3-6,13-17H2,1-2H3,(H2,36,42)(H,37,38).
What are the key properties of 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide?
4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide has a molecular weight of 657.79 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide is sourced from PubChem (CID 86659096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).