2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H26N2O2S — CID 59396659

IUPAC2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](C)O
InChIInChI=1S/C21H26N2O2S/c1-15(24)13-22-14-20(25)23-12-11-16-7-3-4-8-17(16)21(23)18-9-5-6-10-19(18)26-2/h3-10,15,21-22,24H,11-14H2,1-2H3/t15-,21?/m1/s1
InChIKeyZEVZRJJZZSVVGT-RBFZIWAESA-N
MW370.52 g/mol
LogP2.85
Rot. Bonds6

About 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396659) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396659
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](C)O
InChIInChI=1S/C21H26N2O2S/c1-15(24)13-22-14-20(25)23-12-11-16-7-3-4-8-17(16)21(23)18-9-5-6-10-19(18)26-2/h3-10,15,21-22,24H,11-14H2,1-2H3/t15-,21?/m1/s1
InChIKeyZEVZRJJZZSVVGT-RBFZIWAESA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396659) is 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CSc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](C)O.
What is the InChIKey of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZEVZRJJZZSVVGT-RBFZIWAESA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(24)13-22-14-20(25)23-12-11-16-7-3-4-8-17(16)21(23)18-9-5-6-10-19(18)26-2/h3-10,15,21-22,24H,11-14H2,1-2H3/t15-,21?/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxypropyl]amino]-1-[1-(2-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).