1-isoquinolin-1-ylcyclopropane-1-carboxamide

C13H12N2O — CID 146551631

IUPAC1-isoquinolin-1-ylcyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nccc3ccccc23)CC1
InChIInChI=1S/C13H12N2O/c14-12(16)13(6-7-13)11-10-4-2-1-3-9(10)5-8-15-11/h1-5,8H,6-7H2,(H2,14,16)
InChIKeyPURGBMXVADEYHE-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.75
Rot. Bonds2

About 1-isoquinolin-1-ylcyclopropane-1-carboxamide

1-isoquinolin-1-ylcyclopropane-1-carboxamide (PubChem CID 146551631) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-isoquinolin-1-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-isoquinolin-1-ylcyclopropane-1-carboxamide
PubChem CID146551631
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-isoquinolin-1-ylcyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nccc3ccccc23)CC1
InChIInChI=1S/C13H12N2O/c14-12(16)13(6-7-13)11-10-4-2-1-3-9(10)5-8-15-11/h1-5,8H,6-7H2,(H2,14,16)
InChIKeyPURGBMXVADEYHE-UHFFFAOYSA-N
XLogP1.75
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-isoquinolin-1-ylcyclopropane-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 1-isoquinolin-1-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-isoquinolin-1-ylcyclopropane-1-carboxamide (CID 146551631) is 1-isoquinolin-1-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-isoquinolin-1-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-isoquinolin-1-ylcyclopropane-1-carboxamide is NC(=O)C1(c2nccc3ccccc23)CC1.
What is the InChIKey of 1-isoquinolin-1-ylcyclopropane-1-carboxamide?
The InChIKey is PURGBMXVADEYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-12(16)13(6-7-13)11-10-4-2-1-3-9(10)5-8-15-11/h1-5,8H,6-7H2,(H2,14,16).
What are the key properties of 1-isoquinolin-1-ylcyclopropane-1-carboxamide?
1-isoquinolin-1-ylcyclopropane-1-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 146551631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).