1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate

C21H18N2O2 — CID 140598701

IUPAC1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
SMILESCCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccccc3ccc21
InChIInChI=1S/C21H18N2O2/c1-2-14-22-18-13-12-15-8-6-7-11-17(15)23(18)21(25)19(20(22)24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3
InChIKeyNJUKMVLYSKBLDP-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.89
Rot. Bonds3

About 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate

1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate (PubChem CID 140598701) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate.

Molecular Properties

Compound Name1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
PubChem CID140598701
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
SMILESCCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccccc3ccc21
InChIInChI=1S/C21H18N2O2/c1-2-14-22-18-13-12-15-8-6-7-11-17(15)23(18)21(25)19(20(22)24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3
InChIKeyNJUKMVLYSKBLDP-UHFFFAOYSA-N
XLogP2.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The IUPAC name of 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate (CID 140598701) is 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate.
What is the SMILES notation for 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The canonical SMILES for 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate is CCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccccc3ccc21.
What is the InChIKey of 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The InChIKey is NJUKMVLYSKBLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-14-22-18-13-12-15-8-6-7-11-17(15)23(18)21(25)19(20(22)24)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3.
What are the key properties of 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate has a molecular weight of 330.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate is sourced from PubChem (CID 140598701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).