[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate

C28H25N2O5+ — CID 71433921

IUPAC[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(CCC(=O)ON3CCCC3=O)cc2)c2ccccc21
InChIInChI=1S/C28H25N2O5/c1-29-23-9-4-2-7-21(23)27(22-8-3-5-10-24(22)29)28(33)34-20-15-12-19(13-16-20)14-17-26(32)35-30-18-6-11-25(30)31/h2-5,7-10,12-13,15-16H,6,11,14,17-18H2,1H3/q+1
InChIKeyCCKBOMDMZCZZIR-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.05
Rot. Bonds6

About [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate

[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate (PubChem CID 71433921) has the molecular formula C28H25N2O5+ and a molecular weight of 469.52 g/mol. Its IUPAC name is [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
PubChem CID71433921
Molecular FormulaC28H25N2O5+
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(CCC(=O)ON3CCCC3=O)cc2)c2ccccc21
InChIInChI=1S/C28H25N2O5/c1-29-23-9-4-2-7-21(23)27(22-8-3-5-10-24(22)29)28(33)34-20-15-12-19(13-16-20)14-17-26(32)35-30-18-6-11-25(30)31/h2-5,7-10,12-13,15-16H,6,11,14,17-18H2,1H3/q+1
InChIKeyCCKBOMDMZCZZIR-UHFFFAOYSA-N
XLogP4.05
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate (CID 71433921) is [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(CCC(=O)ON3CCCC3=O)cc2)c2ccccc21.
What is the InChIKey of [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is CCKBOMDMZCZZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O5/c1-29-23-9-4-2-7-21(23)27(22-8-3-5-10-24(22)29)28(33)34-20-15-12-19(13-16-20)14-17-26(32)35-30-18-6-11-25(30)31/h2-5,7-10,12-13,15-16H,6,11,14,17-18H2,1H3/q+1.
What are the key properties of [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 71433921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).