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

C25H26N2O6 — CID 71617672

IUPAC9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1OC
InChIInChI=1S/C25H26N2O6/c1-29-22-5-3-4-20(24(22)30-2)16-6-7-19-17(12-16)8-9-27-21(19)13-23(26-25(27)28)33-15-18-14-31-10-11-32-18/h3-7,12-13,18H,8-11,14-15H2,1-2H3
InChIKeyNVXCVOSFBURWAP-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.94
Rot. Bonds6

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

9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617672) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71617672
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1OC
InChIInChI=1S/C25H26N2O6/c1-29-22-5-3-4-20(24(22)30-2)16-6-7-19-17(12-16)8-9-27-21(19)13-23(26-25(27)28)33-15-18-14-31-10-11-32-18/h3-7,12-13,18H,8-11,14-15H2,1-2H3
InChIKeyNVXCVOSFBURWAP-UHFFFAOYSA-N
XLogP2.94
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617672) is 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)c1OC.
What is the InChIKey of 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is NVXCVOSFBURWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-29-22-5-3-4-20(24(22)30-2)16-6-7-19-17(12-16)8-9-27-21(19)13-23(26-25(27)28)33-15-18-14-31-10-11-32-18/h3-7,12-13,18H,8-11,14-15H2,1-2H3.
What are the key properties of 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 450.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).