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

C18H20N2O4 — CID 76684484

IUPAC9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C18H20N2O4/c1-22-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)24-11-14-3-2-8-23-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3
InChIKeyCRBBMTVUBHEEAI-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.03
Rot. Bonds4

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

9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684484) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684484
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
InChIInChI=1S/C18H20N2O4/c1-22-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)24-11-14-3-2-8-23-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3
InChIKeyCRBBMTVUBHEEAI-UHFFFAOYSA-N
XLogP2.03
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684484) is 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O.
What is the InChIKey of 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is CRBBMTVUBHEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-22-13-4-5-15-12(9-13)6-7-20-16(15)10-17(19-18(20)21)24-11-14-3-2-8-23-14/h4-5,9-10,14H,2-3,6-8,11H2,1H3.
What are the key properties of 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 328.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).