7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

C18H19N3O4S — CID 128998759

IUPAC7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCC(Oc4cccnc4)C3)cc21
InChIInChI=1S/C18H19N3O4S/c22-18-17-10-16(4-3-13(17)5-8-20-18)26(23,24)21-9-6-15(12-21)25-14-2-1-7-19-11-14/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,22)
InChIKeyUDFPKCSPEARNNA-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.21
Rot. Bonds4

About 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one

7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 128998759) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID128998759
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(S(=O)(=O)N3CCC(Oc4cccnc4)C3)cc21
InChIInChI=1S/C18H19N3O4S/c22-18-17-10-16(4-3-13(17)5-8-20-18)26(23,24)21-9-6-15(12-21)25-14-2-1-7-19-11-14/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,22)
InChIKeyUDFPKCSPEARNNA-UHFFFAOYSA-N
XLogP1.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]sulfonyl-1H-quinazoline-2,4-dione
CID 129325738
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 75495315
1-[4-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 75495313
3-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129381835
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129339619
7-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 120779618
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641
3-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 75495330
3-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]oxypyridine
CID 90566188
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001
3-[(3S)-1-(2-methylsulfonylethylsulfonyl)pyrrolidin-3-yl]oxypyridine
CID 129325414

Frequently Asked Questions

What is the IUPAC name of 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one (CID 128998759) is 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(S(=O)(=O)N3CCC(Oc4cccnc4)C3)cc21.
What is the InChIKey of 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is UDFPKCSPEARNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-18-17-10-16(4-3-13(17)5-8-20-18)26(23,24)21-9-6-15(12-21)25-14-2-1-7-19-11-14/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,22).
What are the key properties of 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one?
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 373.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 128998759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).