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

C30H26N2O7 — CID 76684890

IUPAC2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3COc4ccccc4O3)ccc1-2
InChIInChI=1S/C30H26N2O7/c33-30-31-29(37-18-22-17-36-26-6-2-4-8-28(26)39-22)14-24-23-10-9-20(13-19(23)11-12-32(24)30)34-15-21-16-35-25-5-1-3-7-27(25)38-21/h1-10,13-14,21-22H,11-12,15-18H2
InChIKeyOWVGWLPTCNSZCB-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.90
Rot. Bonds6

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

2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684890) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684890
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3COc4ccccc4O3)ccc1-2
InChIInChI=1S/C30H26N2O7/c33-30-31-29(37-18-22-17-36-26-6-2-4-8-28(26)39-22)14-24-23-10-9-20(13-19(23)11-12-32(24)30)34-15-21-16-35-25-5-1-3-7-27(25)38-21/h1-10,13-14,21-22H,11-12,15-18H2
InChIKeyOWVGWLPTCNSZCB-UHFFFAOYSA-N
XLogP3.90
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684890) is 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3COc4ccccc4O3)ccc1-2.
What is the InChIKey of 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OWVGWLPTCNSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7/c33-30-31-29(37-18-22-17-36-26-6-2-4-8-28(26)39-22)14-24-23-10-9-20(13-19(23)11-12-32(24)30)34-15-21-16-35-25-5-1-3-7-27(25)38-21/h1-10,13-14,21-22H,11-12,15-18H2.
What are the key properties of 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 526.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).