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

C20H25N3O3 — CID 663926

IUPAC2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C20H25N3O3/c1-25-17-11-14-7-10-23-16(15(14)12-18(17)26-2)13-19(21-20(23)24)22-8-5-3-4-6-9-22/h11-13H,3-10H2,1-2H3
InChIKeyWPNPJFFOQCOFMI-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.86
Rot. Bonds3

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

2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 663926) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID663926
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
InChIInChI=1S/C20H25N3O3/c1-25-17-11-14-7-10-23-16(15(14)12-18(17)26-2)13-19(21-20(23)24)22-8-5-3-4-6-9-22/h11-13H,3-10H2,1-2H3
InChIKeyWPNPJFFOQCOFMI-UHFFFAOYSA-N
XLogP2.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 663926) is 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2.
What is the InChIKey of 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is WPNPJFFOQCOFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-25-17-11-14-7-10-23-16(15(14)12-18(17)26-2)13-19(21-20(23)24)22-8-5-3-4-6-9-22/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 355.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 663926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).