3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one

C15H16N2O — CID 114202492

IUPAC3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one
SMILESC#CC(C(C)C)n1c(N)cc2ccccc2c1=O
InChIInChI=1S/C15H16N2O/c1-4-13(10(2)3)17-14(16)9-11-7-5-6-8-12(11)15(17)18/h1,5-10,13H,16H2,2-3H3
InChIKeyQVXLRNDHHGKFIP-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.41
Rot. Bonds2

About 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one

3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one (PubChem CID 114202492) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one
PubChem CID114202492
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one
SMILESC#CC(C(C)C)n1c(N)cc2ccccc2c1=O
InChIInChI=1S/C15H16N2O/c1-4-13(10(2)3)17-14(16)9-11-7-5-6-8-12(11)15(17)18/h1,5-10,13H,16H2,2-3H3
InChIKeyQVXLRNDHHGKFIP-UHFFFAOYSA-N
XLogP2.41
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one 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 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one (CID 114202492) is 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one is C#CC(C(C)C)n1c(N)cc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one?
The InChIKey is QVXLRNDHHGKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-4-13(10(2)3)17-14(16)9-11-7-5-6-8-12(11)15(17)18/h1,5-10,13H,16H2,2-3H3.
What are the key properties of 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one?
3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one has a molecular weight of 240.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylpent-1-yn-3-yl)isoquinolin-1-one is sourced from PubChem (CID 114202492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).