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

C21H19N3O5 — CID 162656095

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C21H19N3O5/c1-26-14-4-5-16-13(9-14)6-8-24-17(16)10-19(23-21(24)25)27-11-15-12-28-20-18(29-15)3-2-7-22-20/h2-5,7,9-10,15H,6,8,11-12H2,1H3
InChIKeyZNVZHRRFBROCGX-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.09
Rot. Bonds4

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 162656095) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-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-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID162656095
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIInChI=1S/C21H19N3O5/c1-26-14-4-5-16-13(9-14)6-8-24-17(16)10-19(23-21(24)25)27-11-15-12-28-20-18(29-15)3-2-7-22-20/h2-5,7,9-10,15H,6,8,11-12H2,1H3
InChIKeyZNVZHRRFBROCGX-UHFFFAOYSA-N
XLogP2.09
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-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-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 162656095) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-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-methoxy-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-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ZNVZHRRFBROCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-26-14-4-5-16-13(9-14)6-8-24-17(16)10-19(23-21(24)25)27-11-15-12-28-20-18(29-15)3-2-7-22-20/h2-5,7,9-10,15H,6,8,11-12H2,1H3.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 393.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 162656095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).