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

C22H23N3O6 — CID 71617445

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)on1
InChIInChI=1S/C22H23N3O6/c1-14-8-17(31-24-14)12-29-16-2-3-19-15(9-16)4-5-25-20(19)10-21(23-22(25)26)30-13-18-11-27-6-7-28-18/h2-3,8-10,18H,4-7,11-13H2,1H3
InChIKeyLJIYHSOKPSIAOS-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.14
Rot. Bonds6

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

2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617445) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71617445
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)on1
InChIInChI=1S/C22H23N3O6/c1-14-8-17(31-24-14)12-29-16-2-3-19-15(9-16)4-5-25-20(19)10-21(23-22(25)26)30-13-18-11-27-6-7-28-18/h2-3,8-10,18H,4-7,11-13H2,1H3
InChIKeyLJIYHSOKPSIAOS-UHFFFAOYSA-N
XLogP2.14
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.14
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-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617445) is 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)on1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is LJIYHSOKPSIAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-8-17(31-24-14)12-29-16-2-3-19-15(9-16)4-5-25-20(19)10-21(23-22(25)26)30-13-18-11-27-6-7-28-18/h2-3,8-10,18H,4-7,11-13H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 425.44 g/mol, XLogP of 2.14, 6 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-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).