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

C27H27N3O7 — CID 76684490

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCOCC1
InChIInChI=1S/C27H27N3O7/c31-26(29-9-11-33-12-10-29)17-34-19-5-6-21-18(13-19)7-8-30-22(21)14-25(28-27(30)32)36-16-20-15-35-23-3-1-2-4-24(23)37-20/h1-6,13-14,20H,7-12,15-17H2
InChIKeyIQHBVPPUELFOQD-UHFFFAOYSA-N
MW505.53 g/mol
LogP1.92
Rot. Bonds6

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684490) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684490
Molecular FormulaC27H27N3O7
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCOCC1
InChIInChI=1S/C27H27N3O7/c31-26(29-9-11-33-12-10-29)17-34-19-5-6-21-18(13-19)7-8-30-22(21)14-25(28-27(30)32)36-16-20-15-35-23-3-1-2-4-24(23)37-20/h1-6,13-14,20H,7-12,15-17H2
InChIKeyIQHBVPPUELFOQD-UHFFFAOYSA-N
XLogP1.92
TPSA101.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-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-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684490) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-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-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=C(COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N1CCOCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is IQHBVPPUELFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c31-26(29-9-11-33-12-10-29)17-34-19-5-6-21-18(13-19)7-8-30-22(21)14-25(28-27(30)32)36-16-20-15-35-23-3-1-2-4-24(23)37-20/h1-6,13-14,20H,7-12,15-17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 505.53 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2-morpholin-4-yl-2-oxoethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).