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

C23H23N3O4 — CID 76684662

IUPAC2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIInChI=1S/C23H23N3O4/c27-23-25-22(30-15-19-5-3-11-28-19)13-21-20-7-6-18(12-16(20)8-10-26(21)23)29-14-17-4-1-2-9-24-17/h1-2,4,6-7,9,12-13,19H,3,5,8,10-11,14-15H2
InChIKeyZTIKVDINYSHSCA-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.00
Rot. Bonds6

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

2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684662) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684662
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIInChI=1S/C23H23N3O4/c27-23-25-22(30-15-19-5-3-11-28-19)13-21-20-7-6-18(12-16(20)8-10-26(21)23)29-14-17-4-1-2-9-24-17/h1-2,4,6-7,9,12-13,19H,3,5,8,10-11,14-15H2
InChIKeyZTIKVDINYSHSCA-UHFFFAOYSA-N
XLogP3.00
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684662) is 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ZTIKVDINYSHSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-23-25-22(30-15-19-5-3-11-28-19)13-21-20-7-6-18(12-16(20)8-10-26(21)23)29-14-17-4-1-2-9-24-17/h1-2,4,6-7,9,12-13,19H,3,5,8,10-11,14-15H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 405.45 g/mol, XLogP of 3.00, 6 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-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).