5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol

C13H15N3O3S — CID 67243692

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(O)c23)C1
InChIInChI=1S/C13H15N3O3S/c14-10-4-5-16(8-10)20(18,19)12-3-1-2-9-6-15-7-11(17)13(9)12/h1-3,6-7,10,17H,4-5,8,14H2/t10-/m0/s1
InChIKeyQNVTUIJZSMHHDN-JTQLQIEISA-N
MW293.35 g/mol
LogP0.66
Rot. Bonds2

About 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol

5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol (PubChem CID 67243692) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
PubChem CID67243692
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3cncc(O)c23)C1
InChIInChI=1S/C13H15N3O3S/c14-10-4-5-16(8-10)20(18,19)12-3-1-2-9-6-15-7-11(17)13(9)12/h1-3,6-7,10,17H,4-5,8,14H2/t10-/m0/s1
InChIKeyQNVTUIJZSMHHDN-JTQLQIEISA-N
XLogP0.66
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol (CID 67243692) is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol is N[C@H]1CCN(S(=O)(=O)c2cccc3cncc(O)c23)C1.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol?
The InChIKey is QNVTUIJZSMHHDN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-10-4-5-16(8-10)20(18,19)12-3-1-2-9-6-15-7-11(17)13(9)12/h1-3,6-7,10,17H,4-5,8,14H2/t10-/m0/s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol?
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol has a molecular weight of 293.35 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol is sourced from PubChem (CID 67243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).