[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C31H30N2O6 — CID 23858000

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(c2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C31H30N2O6/c1-36-26-16-21(17-27(37-2)30(26)38-3)32-28(34)18-39-31(35)29-22-11-7-8-12-24(22)33-25-14-13-20(15-23(25)29)19-9-5-4-6-10-19/h4-12,16-17,20H,13-15,18H2,1-3H3,(H,32,34)
InChIKeyDLJXOLSJDUUBGF-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.33
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23858000) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23858000
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(c2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C31H30N2O6/c1-36-26-16-21(17-27(37-2)30(26)38-3)32-28(34)18-39-31(35)29-22-11-7-8-12-24(22)33-25-14-13-20(15-23(25)29)19-9-5-4-6-10-19/h4-12,16-17,20H,13-15,18H2,1-3H3,(H,32,34)
InChIKeyDLJXOLSJDUUBGF-UHFFFAOYSA-N
XLogP5.33
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913791
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599908
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857968
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742518
[2-(4-fluorophenyl)-2-oxoethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 19057431
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 32699231
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 23996487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23858000) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate is COc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(c2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is DLJXOLSJDUUBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-36-26-16-21(17-27(37-2)30(26)38-3)32-28(34)18-39-31(35)29-22-11-7-8-12-24(22)33-25-14-13-20(15-23(25)29)19-9-5-4-6-10-19/h4-12,16-17,20H,13-15,18H2,1-3H3,(H,32,34).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-phenyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23858000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).