(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H22N2O2S — CID 97227659

IUPAC(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCSC[C@@H](C)NC(=O)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C15H22N2O2S/c1-11(10-20-2)16-15(19)17-8-7-12-5-3-4-6-13(12)14(17)9-18/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14-/m1/s1
InChIKeyXVGINKPGXGZELN-BXUZGUMPSA-N
MW294.42 g/mol
LogP2.04
Rot. Bonds4

About (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97227659) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97227659
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCSC[C@@H](C)NC(=O)N1CCc2ccccc2[C@H]1CO
InChIInChI=1S/C15H22N2O2S/c1-11(10-20-2)16-15(19)17-8-7-12-5-3-4-6-13(12)14(17)9-18/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14-/m1/s1
InChIKeyXVGINKPGXGZELN-BXUZGUMPSA-N
XLogP2.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(hydroxymethyl)-N-(2-methyl-1-pyridin-2-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75427125
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97088774
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
1-(hydroxymethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110012858
(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110024403
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227693

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97227659) is (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CSC[C@@H](C)NC(=O)N1CCc2ccccc2[C@H]1CO.
What is the InChIKey of (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XVGINKPGXGZELN-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(10-20-2)16-15(19)17-8-7-12-5-3-4-6-13(12)14(17)9-18/h3-6,11,14,18H,7-10H2,1-2H3,(H,16,19)/t11-,14-/m1/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97227659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).