7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

C17H21N5O3S — CID 75453104

IUPAC7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCCC3Cn3ccnn3)cc21
InChIInChI=1S/C17H21N5O3S/c23-17-16-11-15(5-4-13(16)6-7-18-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-19-20-21/h4-5,8,10-11,14H,1-3,6-7,9,12H2,(H,18,23)
InChIKeyCDXMVIRCKCAOLY-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.81
Rot. Bonds4

About 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 75453104) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID75453104
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCCC3Cn3ccnn3)cc21
InChIInChI=1S/C17H21N5O3S/c23-17-16-11-15(5-4-13(16)6-7-18-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-19-20-21/h4-5,8,10-11,14H,1-3,6-7,9,12H2,(H,18,23)
InChIKeyCDXMVIRCKCAOLY-UHFFFAOYSA-N
XLogP0.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
7-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
5-[(2R)-2-ethylpiperidin-1-yl]sulfonylisoindole-1,3-dione
CID 100820359
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426
[1-(1,2,3,4-tetrahydroquinolin-6-ylsulfonyl)piperidin-2-yl]methanol
CID 61407456
N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119987279
7-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 120779618
N-(2-aminoethyl)-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971403
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 119969518

Frequently Asked Questions

What is the IUPAC name of 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (CID 75453104) is 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(S(=O)(=O)N3CCCCC3Cn3ccnn3)cc21.
What is the InChIKey of 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is CDXMVIRCKCAOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-17-16-11-15(5-4-13(16)6-7-18-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-19-20-21/h4-5,8,10-11,14H,1-3,6-7,9,12H2,(H,18,23).
What are the key properties of 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 375.45 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 75453104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).