2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H22N2O4 — CID 76684487

IUPAC2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C20H22N2O4/c1-2-9-24-15-5-6-17-14(11-15)7-8-22-18(17)12-19(21-20(22)23)26-13-16-4-3-10-25-16/h2,5-6,11-12,16H,1,3-4,7-10,13H2
InChIKeyOKWKHYPIBJNYJE-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.59
Rot. Bonds6

About 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684487) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684487
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESC=CCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C20H22N2O4/c1-2-9-24-15-5-6-17-14(11-15)7-8-22-18(17)12-19(21-20(22)23)26-13-16-4-3-10-25-16/h2,5-6,11-12,16H,1,3-4,7-10,13H2
InChIKeyOKWKHYPIBJNYJE-UHFFFAOYSA-N
XLogP2.59
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-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 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684487) is 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C=CCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OKWKHYPIBJNYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-9-24-15-5-6-17-14(11-15)7-8-22-18(17)12-19(21-20(22)23)26-13-16-4-3-10-25-16/h2,5-6,11-12,16H,1,3-4,7-10,13H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 354.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).