3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide

C16H25N3O3S — CID 175652197

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H25N3O3S/c1-17(2)23(21,22)19-10-8-16(20,13-19)12-18-9-7-14-5-3-4-6-15(14)11-18/h3-6,20H,7-13H2,1-2H3
InChIKeyNPYZPMOGLVTBAS-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.29
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide (PubChem CID 175652197) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
PubChem CID175652197
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C16H25N3O3S/c1-17(2)23(21,22)19-10-8-16(20,13-19)12-18-9-7-14-5-3-4-6-15(14)11-18/h3-6,20H,7-13H2,1-2H3
InChIKeyNPYZPMOGLVTBAS-UHFFFAOYSA-N
XLogP0.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethylsulfonylpyrrolidin-3-ol
CID 124964703
(3R)-3-hydroxy-N,N-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-sulfonamide
CID 124975025
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
(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
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
4-hydroxy-N,N-dimethyl-4-(methylaminomethyl)piperidine-1-sulfonamide
CID 39354945
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66186857
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide (CID 175652197) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide?
The InChIKey is NPYZPMOGLVTBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-17(2)23(21,22)19-10-8-16(20,13-19)12-18-9-7-14-5-3-4-6-15(14)11-18/h3-6,20H,7-13H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 175652197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).