9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H24N2O4 — CID 162651282

IUPAC9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(OCCCc3ccccc3)nc(=O)n1CC2
InChIInChI=1S/C23H24N2O4/c1-27-20-13-17-10-11-25-19(18(17)14-21(20)28-2)15-22(24-23(25)26)29-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-15H,6,9-12H2,1-2H3
InChIKeyHHGRETKIBFQVPP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.50
Rot. Bonds7

About 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 162651282) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID162651282
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(OCCCc3ccccc3)nc(=O)n1CC2
InChIInChI=1S/C23H24N2O4/c1-27-20-13-17-10-11-25-19(18(17)14-21(20)28-2)15-22(24-23(25)26)29-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-15H,6,9-12H2,1-2H3
InChIKeyHHGRETKIBFQVPP-UHFFFAOYSA-N
XLogP3.50
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 162651282) is 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(OCCCc3ccccc3)nc(=O)n1CC2.
What is the InChIKey of 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is HHGRETKIBFQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-27-20-13-17-10-11-25-19(18(17)14-21(20)28-2)15-22(24-23(25)26)29-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,13-15H,6,9-12H2,1-2H3.
What are the key properties of 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 392.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(3-phenylpropoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 162651282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).