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

C27H23N3O5 — CID 76684888

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIInChI=1S/C27H23N3O5/c31-27-29-26(34-17-21-16-33-24-6-1-2-7-25(24)35-21)14-23-22-9-8-20(13-18(22)10-12-30(23)27)32-15-19-5-3-4-11-28-19/h1-9,11,13-14,21H,10,12,15-17H2
InChIKeyNCMBFIUQGPCCRX-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.66
Rot. Bonds6

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684888) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684888
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2
InChIInChI=1S/C27H23N3O5/c31-27-29-26(34-17-21-16-33-24-6-1-2-7-25(24)35-21)14-23-22-9-8-20(13-18(22)10-12-30(23)27)32-15-19-5-3-4-11-28-19/h1-9,11,13-14,21H,10,12,15-17H2
InChIKeyNCMBFIUQGPCCRX-UHFFFAOYSA-N
XLogP3.66
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-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-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684888) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is NCMBFIUQGPCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-27-29-26(34-17-21-16-33-24-6-1-2-7-25(24)35-21)14-23-22-9-8-20(13-18(22)10-12-30(23)27)32-15-19-5-3-4-11-28-19/h1-9,11,13-14,21H,10,12,15-17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 469.50 g/mol, XLogP of 3.66, 6 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-benzodioxin-3-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).