2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one

C19H21N3O — CID 11243737

IUPAC2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one
SMILESCC1CCC(C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1
InChIInChI=1S/C19H21N3O/c1-13-7-8-14(2)22(12-13)17-11-18(23)21-10-9-15-5-3-4-6-16(15)19(21)20-17/h3-6,9-11,13-14H,7-8,12H2,1-2H3
InChIKeyXYIMDEUMYCPVNQ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.47
Rot. Bonds1

About 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one

2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one (PubChem CID 11243737) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one
PubChem CID11243737
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one
SMILESCC1CCC(C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1
InChIInChI=1S/C19H21N3O/c1-13-7-8-14(2)22(12-13)17-11-18(23)21-10-9-15-5-3-4-6-16(15)19(21)20-17/h3-6,9-11,13-14H,7-8,12H2,1-2H3
InChIKeyXYIMDEUMYCPVNQ-UHFFFAOYSA-N
XLogP3.47
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one (CID 11243737) is 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one is CC1CCC(C)N(c2cc(=O)n3ccc4ccccc4c3n2)C1.
What is the InChIKey of 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is XYIMDEUMYCPVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-7-8-14(2)22(12-13)17-11-18(23)21-10-9-15-5-3-4-6-16(15)19(21)20-17/h3-6,9-11,13-14H,7-8,12H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 307.40 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpiperidin-1-yl)pyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 11243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).