2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C24H24N2O5 — CID 71617207

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIInChI=1S/C24H24N2O5/c1-28-19-4-2-3-16(12-19)17-5-6-21-18(11-17)7-8-26-22(21)13-23(25-24(26)27)31-15-20-14-29-9-10-30-20/h2-6,11-13,20H,7-10,14-15H2,1H3
InChIKeyAOYPYDSFTKKNAR-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.94
Rot. Bonds5

About 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617207) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71617207
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1
InChIInChI=1S/C24H24N2O5/c1-28-19-4-2-3-16(12-19)17-5-6-21-18(11-17)7-8-26-22(21)13-23(25-24(26)27)31-15-20-14-29-9-10-30-20/h2-6,11-13,20H,7-10,14-15H2,1H3
InChIKeyAOYPYDSFTKKNAR-UHFFFAOYSA-N
XLogP2.94
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617207) is 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is AOYPYDSFTKKNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-28-19-4-2-3-16(12-19)17-5-6-21-18(11-17)7-8-26-22(21)13-23(25-24(26)27)31-15-20-14-29-9-10-30-20/h2-6,11-13,20H,7-10,14-15H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 420.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).