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

C24H25N3O5 — CID 71617561

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIInChI=1S/C24H25N3O5/c1-2-30-22-6-4-18(13-25-22)16-3-5-20-17(11-16)7-8-27-21(20)12-23(26-24(27)28)32-15-19-14-29-9-10-31-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3
InChIKeyAXUGDRKDFNZHBY-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.72
Rot. Bonds6

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

2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617561) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71617561
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
InChIInChI=1S/C24H25N3O5/c1-2-30-22-6-4-18(13-25-22)16-3-5-20-17(11-16)7-8-27-21(20)12-23(26-24(27)28)32-15-19-14-29-9-10-31-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3
InChIKeyAXUGDRKDFNZHBY-UHFFFAOYSA-N
XLogP2.72
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617561) is 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is AXUGDRKDFNZHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-2-30-22-6-4-18(13-25-22)16-3-5-20-17(11-16)7-8-27-21(20)12-23(26-24(27)28)32-15-19-14-29-9-10-31-19/h3-6,11-13,19H,2,7-10,14-15H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 435.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(6-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).