2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H25N3O6 — CID 71615925

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2
InChIInChI=1S/C27H25N3O6/c31-27-29-25(35-16-21-15-32-10-11-33-21)13-23-22-7-6-20(12-19(22)8-9-30(23)27)34-17-26-28-14-24(36-26)18-4-2-1-3-5-18/h1-7,12-14,21H,8-11,15-17H2
InChIKeyQWVGYCGJYBKYSC-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.49
Rot. Bonds7

About 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71615925) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71615925
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2
InChIInChI=1S/C27H25N3O6/c31-27-29-25(35-16-21-15-32-10-11-33-21)13-23-22-7-6-20(12-19(22)8-9-30(23)27)34-17-26-28-14-24(36-26)18-4-2-1-3-5-18/h1-7,12-14,21H,8-11,15-17H2
InChIKeyQWVGYCGJYBKYSC-UHFFFAOYSA-N
XLogP3.49
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71615925) is 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ncc(-c4ccccc4)o3)ccc1-2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QWVGYCGJYBKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c31-27-29-25(35-16-21-15-32-10-11-33-21)13-23-22-7-6-20(12-19(22)8-9-30(23)27)34-17-26-28-14-24(36-26)18-4-2-1-3-5-18/h1-7,12-14,21H,8-11,15-17H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 487.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-[(5-phenyl-1,3-oxazol-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71615925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).