2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H26N2O4 — CID 147767751

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCCc3ccccc3)ccc1-2
InChIInChI=1S/C27H26N2O4/c30-27-28-26(33-19-23-18-31-14-15-32-23)17-25-24-11-10-21(16-22(24)12-13-29(25)27)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,16-17,23H,4,8,12-15,18-19H2
InChIKeyHFHZEZVKZFACAI-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.24
Rot. Bonds5

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

2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 147767751) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID147767751
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCCc3ccccc3)ccc1-2
InChIInChI=1S/C27H26N2O4/c30-27-28-26(33-19-23-18-31-14-15-32-23)17-25-24-11-10-21(16-22(24)12-13-29(25)27)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,16-17,23H,4,8,12-15,18-19H2
InChIKeyHFHZEZVKZFACAI-UHFFFAOYSA-N
XLogP3.24
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 147767751) is 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CCCc3ccccc3)ccc1-2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is HFHZEZVKZFACAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-27-28-26(33-19-23-18-31-14-15-32-23)17-25-24-11-10-21(16-22(24)12-13-29(25)27)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-11,16-17,23H,4,8,12-15,18-19H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 442.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 147767751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).