(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol

C16H24N2O3S — CID 124964703

IUPAC(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H24N2O3S/c1-2-22(20,21)18-10-8-16(19,13-18)12-17-9-7-14-5-3-4-6-15(14)11-17/h3-6,19H,2,7-13H2,1H3/t16-/m1/s1
InChIKeyHZLKXASNHGAJTR-MRXNPFEDSA-N
MW324.45 g/mol
LogP0.83
Rot. Bonds4

About (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol (PubChem CID 124964703) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
PubChem CID124964703
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H24N2O3S/c1-2-22(20,21)18-10-8-16(19,13-18)12-17-9-7-14-5-3-4-6-15(14)11-17/h3-6,19H,2,7-13H2,1H3/t16-/m1/s1
InChIKeyHZLKXASNHGAJTR-MRXNPFEDSA-N
XLogP0.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
CID 175652197
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
(1-benzyl-4-methylpiperidin-4-yl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]methanone
CID 124949773
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 127245242
1-(2-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 110097934
1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 127248085
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
3-(2-amino-1,3-thiazol-4-yl)-1-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepan-1-yl]propan-1-one
CID 124955283
N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66169504
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol?
The IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol (CID 124964703) is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol is CCS(=O)(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol?
The InChIKey is HZLKXASNHGAJTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-2-22(20,21)18-10-8-16(19,13-18)12-17-9-7-14-5-3-4-6-15(14)11-17/h3-6,19H,2,7-13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol?
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol has a molecular weight of 324.45 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 124964703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).