N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide

C14H12N4O — CID 135342770

IUPACN-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide
SMILESN#Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N
InChIInChI=1S/C14H12N4O/c15-6-10-4-3-9-5-12(17-7-11(9)13(10)16)18-14(19)8-1-2-8/h3-5,7-8H,1-2,16H2,(H,17,18,19)
InChIKeyNPMLKKSXFARWLM-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.04
Rot. Bonds2

About N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide

N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide (PubChem CID 135342770) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide
PubChem CID135342770
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC NameN-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide
SMILESN#Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N
InChIInChI=1S/C14H12N4O/c15-6-10-4-3-9-5-12(17-7-11(9)13(10)16)18-14(19)8-1-2-8/h3-5,7-8H,1-2,16H2,(H,17,18,19)
InChIKeyNPMLKKSXFARWLM-UHFFFAOYSA-N
XLogP2.04
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide?
The IUPAC name of N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide (CID 135342770) is N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide is N#Cc1ccc2cc(NC(=O)C3CC3)ncc2c1N.
What is the InChIKey of N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide?
The InChIKey is NPMLKKSXFARWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-6-10-4-3-9-5-12(17-7-11(9)13(10)16)18-14(19)8-1-2-8/h3-5,7-8H,1-2,16H2,(H,17,18,19).
What are the key properties of N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide?
N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide has a molecular weight of 252.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-7-cyanoisoquinolin-3-yl)cyclopropanecarboxamide is sourced from PubChem (CID 135342770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).