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

C23H26N2O4 — CID 71617444

IUPAC9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C23H26N2O4/c1-23(2,3)8-6-16-4-5-19-17(12-16)7-9-25-20(19)13-21(24-22(25)26)29-15-18-14-27-10-11-28-18/h4-5,12-13,18H,7,9-11,14-15H2,1-3H3
InChIKeyXUUMONIOFNJCFP-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.66
Rot. Bonds3

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

9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617444) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71617444
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
InChIInChI=1S/C23H26N2O4/c1-23(2,3)8-6-16-4-5-19-17(12-16)7-9-25-20(19)13-21(24-22(25)26)29-15-18-14-27-10-11-28-18/h4-5,12-13,18H,7,9-11,14-15H2,1-3H3
InChIKeyXUUMONIOFNJCFP-UHFFFAOYSA-N
XLogP2.66
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.66
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 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617444) is 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O.
What is the InChIKey of 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is XUUMONIOFNJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(2,3)8-6-16-4-5-19-17(12-16)7-9-25-20(19)13-21(24-22(25)26)29-15-18-14-27-10-11-28-18/h4-5,12-13,18H,7,9-11,14-15H2,1-3H3.
What are the key properties of 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 394.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).