N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C21H19N5O — CID 135342323

IUPACN-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C21H19N5O/c1-2-12-3-4-24-10-17(12)13-5-14-8-20(25-11-18(14)19(23)7-13)26-21(27)16-6-15(16)9-22/h3-5,7-8,10-11,15-16H,2,6,23H2,1H3,(H,25,26,27)
InChIKeyWIQBESUVUBBTKX-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.54
Rot. Bonds4

About N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342323) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342323
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C21H19N5O/c1-2-12-3-4-24-10-17(12)13-5-14-8-20(25-11-18(14)19(23)7-13)26-21(27)16-6-15(16)9-22/h3-5,7-8,10-11,15-16H,2,6,23H2,1H3,(H,25,26,27)
InChIKeyWIQBESUVUBBTKX-UHFFFAOYSA-N
XLogP3.54
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342323) is N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1ccncc1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is WIQBESUVUBBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-12-3-4-24-10-17(12)13-5-14-8-20(25-11-18(14)19(23)7-13)26-21(27)16-6-15(16)9-22/h3-5,7-8,10-11,15-16H,2,6,23H2,1H3,(H,25,26,27).
What are the key properties of N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).