2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one

C16H15N3O — CID 11369108

IUPAC2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CCCC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H15N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeySODXUNBGFMGKOP-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.45
Rot. Bonds1

About 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one

2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one (PubChem CID 11369108) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one
PubChem CID11369108
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CCCC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H15N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-2,5-7,10-11H,3-4,8-9H2
InChIKeySODXUNBGFMGKOP-UHFFFAOYSA-N
XLogP2.45
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.45
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-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one (CID 11369108) is 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one is O=c1cc(N2CCCC2)nc2c3ccccc3ccn12.
What is the InChIKey of 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is SODXUNBGFMGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-2,5-7,10-11H,3-4,8-9H2.
What are the key properties of 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one?
2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 265.32 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylpyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 11369108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).