4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide

C26H26N4O2S — CID 123709132

IUPAC4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
SMILESCNCc1cccc(Sc2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)c1
InChIInChI=1S/C26H26N4O2S/c1-16-10-21(33-20-9-4-6-17(11-20)14-28-2)13-22-24(16)29-15-23(26(27)31)25(22)30-18-7-5-8-19(12-18)32-3/h4-13,15,28H,14H2,1-3H3,(H2,27,31)(H,29,30)
InChIKeyTWCKMXQIRMCDTM-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.26
Rot. Bonds8

About 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide

4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide (PubChem CID 123709132) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
PubChem CID123709132
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
SMILESCNCc1cccc(Sc2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)c1
InChIInChI=1S/C26H26N4O2S/c1-16-10-21(33-20-9-4-6-17(11-20)14-28-2)13-22-24(16)29-15-23(26(27)31)25(22)30-18-7-5-8-19(12-18)32-3/h4-13,15,28H,14H2,1-3H3,(H2,27,31)(H,29,30)
InChIKeyTWCKMXQIRMCDTM-UHFFFAOYSA-N
XLogP5.26
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 123169068
6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate
CID 123309456
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
4-(3-methoxyanilino)-8-methyl-6-[[4-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505080
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
4-(3-methoxyanilino)-8-methyl-6-[[3-[4-(5-oxopentyl)phenyl]phenyl]methyl]quinoline-3-carboxamide
CID 58505213
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
CID 67423812
8-(dimethylsulfamoyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 69119423
6-[3-[[4-[3-[[(2R)-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-2-sulfanyloxyethyl]amino]propyl]-2-methylphenyl]carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 88881828
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide (CID 123709132) is 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide is CNCc1cccc(Sc2cc(C)c3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)c1.
What is the InChIKey of 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide?
The InChIKey is TWCKMXQIRMCDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-16-10-21(33-20-9-4-6-17(11-20)14-28-2)13-22-24(16)29-15-23(26(27)31)25(22)30-18-7-5-8-19(12-18)32-3/h4-13,15,28H,14H2,1-3H3,(H2,27,31)(H,29,30).
What are the key properties of 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide?
4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide is sourced from PubChem (CID 123709132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).