N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide

C17H16N4O2 — CID 78140062

IUPACN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide
SMILESN#CC1CCCN1C(=O)CNC(=O)c1cncc2ccccc12
InChIInChI=1S/C17H16N4O2/c18-8-13-5-3-7-21(13)16(22)11-20-17(23)15-10-19-9-12-4-1-2-6-14(12)15/h1-2,4,6,9-10,13H,3,5,7,11H2,(H,20,23)
InChIKeyYNGPRBCXHBASGU-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.48
Rot. Bonds3

About N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide

N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide (PubChem CID 78140062) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide
PubChem CID78140062
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide
SMILESN#CC1CCCN1C(=O)CNC(=O)c1cncc2ccccc12
InChIInChI=1S/C17H16N4O2/c18-8-13-5-3-7-21(13)16(22)11-20-17(23)15-10-19-9-12-4-1-2-6-14(12)15/h1-2,4,6,9-10,13H,3,5,7,11H2,(H,20,23)
InChIKeyYNGPRBCXHBASGU-UHFFFAOYSA-N
XLogP1.48
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide (CID 78140062) is N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide is N#CC1CCCN1C(=O)CNC(=O)c1cncc2ccccc12.
What is the InChIKey of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide?
The InChIKey is YNGPRBCXHBASGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-8-13-5-3-7-21(13)16(22)11-20-17(23)15-10-19-9-12-4-1-2-6-14(12)15/h1-2,4,6,9-10,13H,3,5,7,11H2,(H,20,23).
What are the key properties of N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide?
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 78140062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).