2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C25H23N3O5 — CID 71616641

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC(O)c3cccnc3)ccc1-2
InChIInChI=1S/C25H23N3O5/c29-23(19-2-1-8-26-14-19)6-4-17-3-5-21-18(12-17)7-9-28-22(21)13-24(27-25(28)30)33-16-20-15-31-10-11-32-20/h1-3,5,8,12-14,20,23,29H,7,9-11,15-16H2
InChIKeyQOACGHRYBVFGBR-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.74
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71616641) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71616641
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC(O)c3cccnc3)ccc1-2
InChIInChI=1S/C25H23N3O5/c29-23(19-2-1-8-26-14-19)6-4-17-3-5-21-18(12-17)7-9-28-22(21)13-24(27-25(28)30)33-16-20-15-31-10-11-32-20/h1-3,5,8,12-14,20,23,29H,7,9-11,15-16H2
InChIKeyQOACGHRYBVFGBR-UHFFFAOYSA-N
XLogP1.74
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71616641) is 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC(O)c3cccnc3)ccc1-2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QOACGHRYBVFGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-23(19-2-1-8-26-14-19)6-4-17-3-5-21-18(12-17)7-9-28-22(21)13-24(27-25(28)30)33-16-20-15-31-10-11-32-20/h1-3,5,8,12-14,20,23,29H,7,9-11,15-16H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 445.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(3-hydroxy-3-pyridin-3-ylprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71616641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).