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

C16H13N3O — CID 11402810

IUPAC2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CC=CC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H13N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-7,10-11H,8-9H2
InChIKeyWMEMFSHWPAUPNQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.22
Rot. Bonds1

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

2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one (PubChem CID 11402810) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one
PubChem CID11402810
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CC=CC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H13N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-7,10-11H,8-9H2
InChIKeyWMEMFSHWPAUPNQ-UHFFFAOYSA-N
XLogP2.22
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one (CID 11402810) is 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one is O=c1cc(N2CC=CC2)nc2c3ccccc3ccn12.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is WMEMFSHWPAUPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-7,10-11H,8-9H2.
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one?
2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 263.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)pyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 11402810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).