N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide

C20H21N5O — CID 122590894

IUPACN-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1
InChIInChI=1S/C20H21N5O/c21-14-24-10-9-17(13-24)22-20(26)18-6-3-7-19(23-18)25-11-8-15-4-1-2-5-16(15)12-25/h1-7,17H,8-13H2,(H,22,26)
InChIKeyPQLWLVGEAZJHNL-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.93
Rot. Bonds3

About N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide

N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide (PubChem CID 122590894) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
PubChem CID122590894
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1
InChIInChI=1S/C20H21N5O/c21-14-24-10-9-17(13-24)22-20(26)18-6-3-7-19(23-18)25-11-8-15-4-1-2-5-16(15)12-25/h1-7,17H,8-13H2,(H,22,26)
InChIKeyPQLWLVGEAZJHNL-UHFFFAOYSA-N
XLogP1.93
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide (CID 122590894) is N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide is N#CN1CCC(NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The InChIKey is PQLWLVGEAZJHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-14-24-10-9-17(13-24)22-20(26)18-6-3-7-19(23-18)25-11-8-15-4-1-2-5-16(15)12-25/h1-7,17H,8-13H2,(H,22,26).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 122590894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).