4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide

C36H35N3O3 — CID 58505213

IUPAC4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(-c5ccc(CCCCC=O)cc5)c4)cc23)c1
InChIInChI=1S/C36H35N3O3/c1-24-18-27(19-26-9-6-10-29(20-26)28-15-13-25(14-16-28)8-4-3-5-17-40)21-32-34(24)38-23-33(36(37)41)35(32)39-30-11-7-12-31(22-30)42-2/h6-7,9-18,20-23H,3-5,8,19H2,1-2H3,(H2,37,41)(H,38,39)
InChIKeyDPFSKWSQEDOOQY-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.56
Rot. Bonds12

About 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide

4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide (PubChem CID 58505213) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
PubChem CID58505213
Molecular FormulaC36H35N3O3
Molecular Weight557.69 g/mol
Exact Mass557.27
IUPAC Name4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(-c5ccc(CCCCC=O)cc5)c4)cc23)c1
InChIInChI=1S/C36H35N3O3/c1-24-18-27(19-26-9-6-10-29(20-26)28-15-13-25(14-16-28)8-4-3-5-17-40)21-32-34(24)38-23-33(36(37)41)35(32)39-30-11-7-12-31(22-30)42-2/h6-7,9-18,20-23H,3-5,8,19H2,1-2H3,(H2,37,41)(H,38,39)
InChIKeyDPFSKWSQEDOOQY-UHFFFAOYSA-N
XLogP7.56
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(3-methoxyanilino)-8-methyl-6-[[4-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505080
methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate
CID 163415556
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
CID 123709132
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
6-[[3-[[4-[4-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]butyl]phenyl]carbamoyl]phenyl]methyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 58505208
4-(3-methoxyanilino)-8-methyl-6-[3-[4-(6-oxohexyl)piperazine-1-carbonyl]phenyl]sulfonylquinoline-3-carboxamide
CID 86659096
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-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide (CID 58505213) is 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Cc4cccc(-c5ccc(CCCCC=O)cc5)c4)cc23)c1.
What is the InChIKey of 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide?
The InChIKey is DPFSKWSQEDOOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-24-18-27(19-26-9-6-10-29(20-26)28-15-13-25(14-16-28)8-4-3-5-17-40)21-32-34(24)38-23-33(36(37)41)35(32)39-30-11-7-12-31(22-30)42-2/h6-7,9-18,20-23H,3-5,8,19H2,1-2H3,(H2,37,41)(H,38,39).
What are the key properties of 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide?
4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide has a molecular weight of 557.69 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide is sourced from PubChem (CID 58505213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).