7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one

C13H16N2O3S — CID 71875688

IUPAC7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C13H16N2O3S/c16-13-12-9-11(4-3-10(12)5-6-14-13)19(17,18)15-7-1-2-8-15/h3-4,9H,1-2,5-8H2,(H,14,16)
InChIKeyOEPAVEVUGMFKRL-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.76
Rot. Bonds2

About 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one

7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 71875688) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID71875688
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C13H16N2O3S/c16-13-12-9-11(4-3-10(12)5-6-14-13)19(17,18)15-7-1-2-8-15/h3-4,9H,1-2,5-8H2,(H,14,16)
InChIKeyOEPAVEVUGMFKRL-UHFFFAOYSA-N
XLogP0.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
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-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 120719053
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
7-[2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 75453104
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
2,7-bis(azepan-1-ylsulfonyl)fluoren-9-one
CID 981056
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 132972608
7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 18422443
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 90259153

Frequently Asked Questions

What is the IUPAC name of 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one (CID 71875688) is 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OEPAVEVUGMFKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13-12-9-11(4-3-10(12)5-6-14-13)19(17,18)15-7-1-2-8-15/h3-4,9H,1-2,5-8H2,(H,14,16).
What are the key properties of 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 280.35 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 71875688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).