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

C29H27N5O5 — CID 90253118

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2
InChIInChI=1S/C29H27N5O5/c35-29-32-27(37-17-22-18-38-28-25(39-22)2-1-8-30-28)15-24-23-5-3-19(14-20(23)7-9-34(24)29)21-4-6-26(31-16-21)33-10-12-36-13-11-33/h1-6,8,14-16,22H,7,9-13,17-18H2
InChIKeyCKBWKEMEJCZSSX-UHFFFAOYSA-N
MW525.57 g/mol
LogP2.98
Rot. Bonds5

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90253118) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID90253118
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2
InChIInChI=1S/C29H27N5O5/c35-29-32-27(37-17-22-18-38-28-25(39-22)2-1-8-30-28)15-24-23-5-3-19(14-20(23)7-9-34(24)29)21-4-6-26(31-16-21)33-10-12-36-13-11-33/h1-6,8,14-16,22H,7,9-13,17-18H2
InChIKeyCKBWKEMEJCZSSX-UHFFFAOYSA-N
XLogP2.98
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90253118) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(-c3ccc(N4CCOCC4)nc3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is CKBWKEMEJCZSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c35-29-32-27(37-17-22-18-38-28-25(39-22)2-1-8-30-28)15-24-23-5-3-19(14-20(23)7-9-34(24)29)21-4-6-26(31-16-21)33-10-12-36-13-11-33/h1-6,8,14-16,22H,7,9-13,17-18H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 525.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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-(6-morpholin-4-yl-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90253118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).