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

C26H28N2O5 — CID 76684575

IUPAC2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2
InChIInChI=1S/C26H28N2O5/c29-26-27-25(33-18-22-7-4-12-31-22)16-24-23-9-8-21(15-20(23)10-11-28(24)26)32-14-13-30-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15-16,22H,4,7,10-14,17-18H2
InChIKeyVSDJYYXAMOMJIM-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.62
Rot. Bonds9

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

2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684575) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684575
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2
InChIInChI=1S/C26H28N2O5/c29-26-27-25(33-18-22-7-4-12-31-22)16-24-23-9-8-21(15-20(23)10-11-28(24)26)32-14-13-30-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15-16,22H,4,7,10-14,17-18H2
InChIKeyVSDJYYXAMOMJIM-UHFFFAOYSA-N
XLogP3.62
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684575) is 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is VSDJYYXAMOMJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c29-26-27-25(33-18-22-7-4-12-31-22)16-24-23-9-8-21(15-20(23)10-11-28(24)26)32-14-13-30-17-19-5-2-1-3-6-19/h1-3,5-6,8-9,15-16,22H,4,7,10-14,17-18H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 448.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethoxy)-9-(2-phenylmethoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).