2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C24H24N2O4 — CID 76684568

IUPAC2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3)ccc1-2
InChIInChI=1S/C24H24N2O4/c27-24-25-23(30-16-20-7-4-12-28-20)14-22-21-9-8-19(13-18(21)10-11-26(22)24)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-16H2
InChIKeyDTXHMKXGUACENM-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.60
Rot. Bonds6

About 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684568) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684568
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3)ccc1-2
InChIInChI=1S/C24H24N2O4/c27-24-25-23(30-16-20-7-4-12-28-20)14-22-21-9-8-19(13-18(21)10-11-26(22)24)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-16H2
InChIKeyDTXHMKXGUACENM-UHFFFAOYSA-N
XLogP3.60
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684568) is 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCc3ccccc3)ccc1-2.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is DTXHMKXGUACENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-24-25-23(30-16-20-7-4-12-28-20)14-22-21-9-8-19(13-18(21)10-11-26(22)24)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-16H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 404.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethoxy)-9-phenylmethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).