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

C28H33N3O5 — CID 144649157

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCC(CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N(C)C
InChIInChI=1S/C28H33N3O5/c1-4-20(30(2)3)12-14-33-21-9-10-23-19(15-21)11-13-31-24(23)16-27(29-28(31)32)35-18-22-17-34-25-7-5-6-8-26(25)36-22/h5-10,15-16,20,22H,4,11-14,17-18H2,1-3H3
InChIKeyNBONOSKIDYEODT-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.79
Rot. Bonds9

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 144649157) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID144649157
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCC(CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N(C)C
InChIInChI=1S/C28H33N3O5/c1-4-20(30(2)3)12-14-33-21-9-10-23-19(15-21)11-13-31-24(23)16-27(29-28(31)32)35-18-22-17-34-25-7-5-6-8-26(25)36-22/h5-10,15-16,20,22H,4,11-14,17-18H2,1-3H3
InChIKeyNBONOSKIDYEODT-UHFFFAOYSA-N
XLogP3.79
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Related Compounds

2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684890
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123168480
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanoic acid
CID 90242149
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 144649141
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684768
N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
CID 137059184
2-[[(2R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90241651
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557026
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(C-methyl-N-pentan-2-ylcarbonimidoyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123645698
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3-hydroxyhex-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242390
N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
CID 126695143

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 144649157) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-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-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCC(CCOc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N(C)C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is NBONOSKIDYEODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-4-20(30(2)3)12-14-33-21-9-10-23-19(15-21)11-13-31-24(23)16-27(29-28(31)32)35-18-22-17-34-25-7-5-6-8-26(25)36-22/h5-10,15-16,20,22H,4,11-14,17-18H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 491.59 g/mol, XLogP of 3.79, 9 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-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 144649157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).