5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile

C14H14N4O2S — CID 67243231

IUPAC5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
SMILESN#Cc1cncc2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12
InChIInChI=1S/C14H14N4O2S/c15-6-11-8-17-7-10-2-1-3-13(14(10)11)21(19,20)18-5-4-12(16)9-18/h1-3,7-8,12H,4-5,9,16H2/t12-/m1/s1
InChIKeySHGCYYIGMXIWCO-GFCCVEGCSA-N
MW302.36 g/mol
LogP0.83
Rot. Bonds2

About 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile

5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile (PubChem CID 67243231) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
PubChem CID67243231
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile
SMILESN#Cc1cncc2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12
InChIInChI=1S/C14H14N4O2S/c15-6-11-8-17-7-10-2-1-3-13(14(10)11)21(19,20)18-5-4-12(16)9-18/h1-3,7-8,12H,4-5,9,16H2/t12-/m1/s1
InChIKeySHGCYYIGMXIWCO-GFCCVEGCSA-N
XLogP0.83
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile?
The IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile (CID 67243231) is 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile.
What is the SMILES notation for 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile?
The canonical SMILES for 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile is N#Cc1cncc2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12.
What is the InChIKey of 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile?
The InChIKey is SHGCYYIGMXIWCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-6-11-8-17-7-10-2-1-3-13(14(10)11)21(19,20)18-5-4-12(16)9-18/h1-3,7-8,12H,4-5,9,16H2/t12-/m1/s1.
What are the key properties of 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile?
5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile has a molecular weight of 302.36 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopyrrolidin-1-yl]sulfonylisoquinoline-4-carbonitrile is sourced from PubChem (CID 67243231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).