2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile

C22H18N4O5 — CID 76685019

IUPAC2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C22H18N4O5/c23-6-9-28-15-3-4-17-14(10-15)5-8-26-18(17)11-20(25-22(26)27)29-12-16-13-30-21-19(31-16)2-1-7-24-21/h1-4,7,10-11,16H,5,8-9,12-13H2
InChIKeyASPMLZKSYAVVLI-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.98
Rot. Bonds5

About 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile

2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile (PubChem CID 76685019) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile
PubChem CID76685019
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile
SMILESN#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C22H18N4O5/c23-6-9-28-15-3-4-17-14(10-15)5-8-26-18(17)11-20(25-22(26)27)29-12-16-13-30-21-19(31-16)2-1-7-24-21/h1-4,7,10-11,16H,5,8-9,12-13H2
InChIKeyASPMLZKSYAVVLI-UHFFFAOYSA-N
XLogP1.98
TPSA108.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile 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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile (CID 76685019) is 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile is N#CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.
What is the InChIKey of 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile?
The InChIKey is ASPMLZKSYAVVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c23-6-9-28-15-3-4-17-14(10-15)5-8-26-18(17)11-20(25-22(26)27)29-12-16-13-30-21-19(31-16)2-1-7-24-21/h1-4,7,10-11,16H,5,8-9,12-13H2.
What are the key properties of 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile?
2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile has a molecular weight of 418.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile is sourced from PubChem (CID 76685019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).