[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

C16H21N3O3S — CID 75510932

IUPAC[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCC(C)n1cnc(S(=O)(=O)N2CCc3ccccc3C2CO)c1
InChIInChI=1S/C16H21N3O3S/c1-12(2)18-9-16(17-11-18)23(21,22)19-8-7-13-5-3-4-6-14(13)15(19)10-20/h3-6,9,11-12,15,20H,7-8,10H2,1-2H3
InChIKeyXFAXGIVTPOEVDB-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.74
Rot. Bonds4

About [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (PubChem CID 75510932) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
PubChem CID75510932
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCC(C)n1cnc(S(=O)(=O)N2CCc3ccccc3C2CO)c1
InChIInChI=1S/C16H21N3O3S/c1-12(2)18-9-16(17-11-18)23(21,22)19-8-7-13-5-3-4-6-14(13)15(19)10-20/h3-6,9,11-12,15,20H,7-8,10H2,1-2H3
InChIKeyXFAXGIVTPOEVDB-UHFFFAOYSA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75443732
[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 97257915
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid
CID 3681718
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
N-(2-phenylpropyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085590
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylsulfonylphenyl)ethanone
CID 126797716
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492

Frequently Asked Questions

What is the IUPAC name of [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The IUPAC name of [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (CID 75510932) is [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.
What is the SMILES notation for [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The canonical SMILES for [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is CC(C)n1cnc(S(=O)(=O)N2CCc3ccccc3C2CO)c1.
What is the InChIKey of [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The InChIKey is XFAXGIVTPOEVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(2)18-9-16(17-11-18)23(21,22)19-8-7-13-5-3-4-6-14(13)15(19)10-20/h3-6,9,11-12,15,20H,7-8,10H2,1-2H3.
What are the key properties of [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol has a molecular weight of 335.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is sourced from PubChem (CID 75510932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).