N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide

C15H18N2O2S — CID 103681634

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H18N2O2S/c1-15(19,10-20-2)9-17-14(18)13-12-6-4-3-5-11(12)7-8-16-13/h3-8,19H,9-10H2,1-2H3,(H,17,18)
InChIKeyFRJKMMYAASFPPZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.08
Rot. Bonds5

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide (PubChem CID 103681634) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
PubChem CID103681634
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
SMILESCSCC(C)(O)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H18N2O2S/c1-15(19,10-20-2)9-17-14(18)13-12-6-4-3-5-11(12)7-8-16-13/h3-8,19H,9-10H2,1-2H3,(H,17,18)
InChIKeyFRJKMMYAASFPPZ-UHFFFAOYSA-N
XLogP2.08
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(2-hydroxy-2-thiophen-2-ylpropyl)isoquinoline-1-carboxamide
CID 111441944
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419
N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-6-methylpyridine-2-carboxamide
CID 95773940
4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113239570
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1H-indole-2-carboxamide
CID 95773944
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
2-(2,4-dimethylquinolin-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 111436050
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide (CID 103681634) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide is CSCC(C)(O)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide?
The InChIKey is FRJKMMYAASFPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(19,10-20-2)9-17-14(18)13-12-6-4-3-5-11(12)7-8-16-13/h3-8,19H,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 103681634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).