1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one

C18H22N2O — CID 25264808

IUPAC1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
SMILESCCCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C18H22N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,13H2,1-4H3
InChIKeyKTGCNBUECWEWBO-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.59
Rot. Bonds3

About 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one

1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one (PubChem CID 25264808) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
PubChem CID25264808
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one
SMILESCCCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C18H22N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,13H2,1-4H3
InChIKeyKTGCNBUECWEWBO-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-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 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The IUPAC name of 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one (CID 25264808) is 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one.
What is the SMILES notation for 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The canonical SMILES for 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one is CCCCn1nc(C#CC(C)(C)C)c(=O)c2ccccc21.
What is the InChIKey of 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
The InChIKey is KTGCNBUECWEWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-5-6-13-20-16-10-8-7-9-14(16)17(21)15(19-20)11-12-18(2,3)4/h7-10H,5-6,13H2,1-4H3.
What are the key properties of 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one?
1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one has a molecular weight of 282.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3-dimethylbut-1-ynyl)cinnolin-4-one is sourced from PubChem (CID 25264808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).