9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one

C17H20N2O4 — CID 126662686

IUPAC9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C1NC(OCC2CCCO2)C=C2c3ccc(O)cc3CCN12
InChIInChI=1S/C17H20N2O4/c20-12-3-4-14-11(8-12)5-6-19-15(14)9-16(18-17(19)21)23-10-13-2-1-7-22-13/h3-4,8-9,13,16,20H,1-2,5-7,10H2,(H,18,21)
InChIKeyAXXZHQJKKNMPHD-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.84
Rot. Bonds3

About 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one

9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 126662686) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID126662686
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=C1NC(OCC2CCCO2)C=C2c3ccc(O)cc3CCN12
InChIInChI=1S/C17H20N2O4/c20-12-3-4-14-11(8-12)5-6-19-15(14)9-16(18-17(19)21)23-10-13-2-1-7-22-13/h3-4,8-9,13,16,20H,1-2,5-7,10H2,(H,18,21)
InChIKeyAXXZHQJKKNMPHD-UHFFFAOYSA-N
XLogP1.84
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one (CID 126662686) is 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one is O=C1NC(OCC2CCCO2)C=C2c3ccc(O)cc3CCN12.
What is the InChIKey of 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is AXXZHQJKKNMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-12-3-4-14-11(8-12)5-6-19-15(14)9-16(18-17(19)21)23-10-13-2-1-7-22-13/h3-4,8-9,13,16,20H,1-2,5-7,10H2,(H,18,21).
What are the key properties of 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one?
9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 316.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-(oxolan-2-ylmethoxy)-2,3,6,7-tetrahydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 126662686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).