3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide

C27H26N2O2S — CID 69292079

IUPAC3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
SMILESCS(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-32(31)19-23-25(27(30)28-18-10-13-20-11-4-2-5-12-20)22-16-8-9-17-24(22)29-26(23)21-14-6-3-7-15-21/h2-9,11-12,14-17H,10,13,18-19H2,1H3,(H,28,30)
InChIKeyLAHCBHBHFZFKEK-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.14
Rot. Bonds8

About 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide

3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide (PubChem CID 69292079) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
PubChem CID69292079
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide
SMILESCS(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-32(31)19-23-25(27(30)28-18-10-13-20-11-4-2-5-12-20)22-16-8-9-17-24(22)29-26(23)21-14-6-3-7-15-21/h2-9,11-12,14-17H,10,13,18-19H2,1H3,(H,28,30)
InChIKeyLAHCBHBHFZFKEK-UHFFFAOYSA-N
XLogP5.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 3-hydroxy-2-phenylquinoline-4-carboxylate
CID 54085349
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] propane-1-sulfonate
CID 87756208
[2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl] 2,2,2-trifluoroethanesulfonate
CID 87756539
N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane
CID 143429008
2-(4-methoxyphenyl)-3-methyl-N-(2-phenylethyl)quinoline-4-carboxamide
CID 5197457
3-ethyl-2-phenyl-N-(4-phenylbutan-2-yl)quinoline-4-carboxamide
CID 4282482
N-benzyl-2-(3-methyl-2-phenylquinolin-4-yl)acetamide
CID 139934118
N-heptyl-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4124250
N-(5,5-dimethylhexyl)acridine-9-carboxamide
CID 88589115
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]ethyl]-3-methylquinoline-4-carboxamide
CID 4160455
4-[[8-fluoro-2-phenyl-4-(3-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidine-1-carboxylic acid
CID 69109966
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide?
The IUPAC name of 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide (CID 69292079) is 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide is CS(=O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1.
What is the InChIKey of 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide?
The InChIKey is LAHCBHBHFZFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-32(31)19-23-25(27(30)28-18-10-13-20-11-4-2-5-12-20)22-16-8-9-17-24(22)29-26(23)21-14-6-3-7-15-21/h2-9,11-12,14-17H,10,13,18-19H2,1H3,(H,28,30).
What are the key properties of 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide?
3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-2-phenyl-N-(3-phenylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 69292079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).