2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C26H27N3O6 — CID 76684682

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC1(COCc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1
InChIInChI=1S/C26H27N3O6/c1-26(15-32-16-26)14-31-11-17-4-5-20-18(9-17)6-8-29-21(20)10-23(28-25(29)30)33-12-19-13-34-24-22(35-19)3-2-7-27-24/h2-5,7,9-10,19H,6,8,11-16H2,1H3
InChIKeySZJVSPBFQYNOER-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.63
Rot. Bonds7

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684682) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684682
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC1(COCc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1
InChIInChI=1S/C26H27N3O6/c1-26(15-32-16-26)14-31-11-17-4-5-20-18(9-17)6-8-29-21(20)10-23(28-25(29)30)33-12-19-13-34-24-22(35-19)3-2-7-27-24/h2-5,7,9-10,19H,6,8,11-16H2,1H3
InChIKeySZJVSPBFQYNOER-UHFFFAOYSA-N
XLogP2.63
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684682) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC1(COCc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)COC1.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is SZJVSPBFQYNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-26(15-32-16-26)14-31-11-17-4-5-20-18(9-17)6-8-29-21(20)10-23(28-25(29)30)33-12-19-13-34-24-22(35-19)3-2-7-27-24/h2-5,7,9-10,19H,6,8,11-16H2,1H3.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 477.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-[(3-methyloxetan-3-yl)methoxymethyl]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).