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

C20H21N5O — CID 165414446

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
SMILESN#CN1CC[C@@H](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)/t17-/m1/s1
InChIKeyPQLWLVGEAZJHNL-QGZVFWFLSA-N
MW347.42 g/mol
LogP1.93
Rot. Bonds3

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide (PubChem CID 165414446) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
PubChem CID165414446
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
SMILESN#CN1CC[C@@H](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)/t17-/m1/s1
InChIKeyPQLWLVGEAZJHNL-QGZVFWFLSA-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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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-formamidopropyl)pyridine-2-carboxamide
CID 84570614
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 84570572
N-cyclohexyl-6-(2,3-dihydroindol-1-yl)pyridine-2-carboxamide
CID 84574195
N-cycloheptyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
CID 109121742
6-(azepan-1-yl)-N-cyclohexylpyridine-2-carboxamide
CID 84573746
6-(azepan-1-yl)-N-cycloheptylpyridine-2-carboxamide
CID 84573847
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 84570606
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
2-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 53408781
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxamide
CID 109250307

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide (CID 165414446) is N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide is N#CN1CC[C@@H](NC(=O)c2cccc(N3CCc4ccccc4C3)n2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
The InChIKey is PQLWLVGEAZJHNL-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide?
N-[(3R)-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-[(3R)-1-cyanopyrrolidin-3-yl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 165414446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).