8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C27H26N2O2S — CID 53322796

IUPAC8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2c(C)cccc12)c1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-4-22(19-13-7-5-8-14-19)28-27(30)23-21-17-11-12-18(2)24(21)29-25(26(23)32(3)31)20-15-9-6-10-16-20/h5-17,22H,4H2,1-3H3,(H,28,30)/t22-,32?/m0/s1
InChIKeyHKSOZNAIPYOXQZ-LCUARMQBSA-N
MW442.58 g/mol
LogP5.83
Rot. Bonds6

About 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 53322796) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID53322796
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2c(C)cccc12)c1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-4-22(19-13-7-5-8-14-19)28-27(30)23-21-17-11-12-18(2)24(21)29-25(26(23)32(3)31)20-15-9-6-10-16-20/h5-17,22H,4H2,1-3H3,(H,28,30)/t22-,32?/m0/s1
InChIKeyHKSOZNAIPYOXQZ-LCUARMQBSA-N
XLogP5.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 53322796) is 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2c(C)cccc12)c1ccccc1.
What is the InChIKey of 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is HKSOZNAIPYOXQZ-LCUARMQBSA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-4-22(19-13-7-5-8-14-19)28-27(30)23-21-17-11-12-18(2)24(21)29-25(26(23)32(3)31)20-15-9-6-10-16-20/h5-17,22H,4H2,1-3H3,(H,28,30)/t22-,32?/m0/s1.
What are the key properties of 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 53322796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).