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

C29H27N3O4 — CID 76684576

IUPAC2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2
InChIInChI=1S/C29H27N3O4/c33-29-31-28(36-19-24-9-5-15-34-24)17-27-25-12-11-23(16-21(25)13-14-32(27)29)35-18-22-8-4-10-26(30-22)20-6-2-1-3-7-20/h1-4,6-8,10-12,16-17,24H,5,9,13-15,18-19H2
InChIKeyWZOREVSJEOZNQE-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.67
Rot. Bonds7

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

2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684576) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684576
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2
InChIInChI=1S/C29H27N3O4/c33-29-31-28(36-19-24-9-5-15-34-24)17-27-25-12-11-23(16-21(25)13-14-32(27)29)35-18-22-8-4-10-26(30-22)20-6-2-1-3-7-20/h1-4,6-8,10-12,16-17,24H,5,9,13-15,18-19H2
InChIKeyWZOREVSJEOZNQE-UHFFFAOYSA-N
XLogP4.67
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.67
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-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684576) is 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3cccc(-c4ccccc4)n3)ccc1-2.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is WZOREVSJEOZNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-29-31-28(36-19-24-9-5-15-34-24)17-27-25-12-11-23(16-21(25)13-14-32(27)29)35-18-22-8-4-10-26(30-22)20-6-2-1-3-7-20/h1-4,6-8,10-12,16-17,24H,5,9,13-15,18-19H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(oxolan-2-ylmethoxy)-9-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 481.55 g/mol, XLogP of 4.67, 7 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-[(6-phenyl-2-pyridinyl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).