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

C22H23N3O4 — CID 90240249

IUPAC9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C22H23N3O4/c1-13-21(14(2)29-24-13)16-5-6-18-15(10-16)7-8-25-19(18)11-20(23-22(25)26)28-12-17-4-3-9-27-17/h5-6,10-11,17H,3-4,7-9,12H2,1-2H3
InChIKeyKVJJWMAJWRLULS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.30
Rot. Bonds4

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

9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90240249) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID90240249
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1noc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C22H23N3O4/c1-13-21(14(2)29-24-13)16-5-6-18-15(10-16)7-8-25-19(18)11-20(23-22(25)26)28-12-17-4-3-9-27-17/h5-6,10-11,17H,3-4,7-9,12H2,1-2H3
InChIKeyKVJJWMAJWRLULS-UHFFFAOYSA-N
XLogP3.30
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90240249) is 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1noc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O.
What is the InChIKey of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is KVJJWMAJWRLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-21(14(2)29-24-13)16-5-6-18-15(10-16)7-8-25-19(18)11-20(23-22(25)26)28-12-17-4-3-9-27-17/h5-6,10-11,17H,3-4,7-9,12H2,1-2H3.
What are the key properties of 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 393.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90240249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).