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

C29H23N3O5 — CID 90242190

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC(O)c3ccccc3)ccc1-2
InChIInChI=1S/C29H23N3O5/c33-25(20-5-2-1-3-6-20)11-9-19-8-10-23-21(15-19)12-14-32-24(23)16-27(31-29(32)34)35-17-22-18-36-28-26(37-22)7-4-13-30-28/h1-8,10,13,15-16,22,25,33H,12,14,17-18H2
InChIKeySORXAYAFDPKCRK-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.17
Rot. Bonds4

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90242190) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-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-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID90242190
Molecular FormulaC29H23N3O5
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC(O)c3ccccc3)ccc1-2
InChIInChI=1S/C29H23N3O5/c33-25(20-5-2-1-3-6-20)11-9-19-8-10-23-21(15-19)12-14-32-24(23)16-27(31-29(32)34)35-17-22-18-36-28-26(37-22)7-4-13-30-28/h1-8,10,13,15-16,22,25,33H,12,14,17-18H2
InChIKeySORXAYAFDPKCRK-UHFFFAOYSA-N
XLogP3.17
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-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-(3-hydroxy-3-phenylprop-1-ynyl)-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-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90242190) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-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-hydroxy-3-phenylprop-1-ynyl)-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-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC(O)c3ccccc3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is SORXAYAFDPKCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5/c33-25(20-5-2-1-3-6-20)11-9-19-8-10-23-21(15-19)12-14-32-24(23)16-27(31-29(32)34)35-17-22-18-36-28-26(37-22)7-4-13-30-28/h1-8,10,13,15-16,22,25,33H,12,14,17-18H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 493.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 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-(3-hydroxy-3-phenylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90242190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).