dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C27H26N2O7 — CID 23996487

IUPACdimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1
InChIInChI=1S/C27H26N2O7/c1-15-8-11-21-19(12-15)24(17-6-4-5-7-20(17)28-21)27(33)36-14-23(30)29-22-13-16(25(31)34-2)9-10-18(22)26(32)35-3/h4-7,9-10,13,15H,8,11-12,14H2,1-3H3,(H,29,30)
InChIKeyUWGMXAXAPGYCKS-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.73
Rot. Bonds6

About dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 23996487) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID23996487
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Namedimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1
InChIInChI=1S/C27H26N2O7/c1-15-8-11-21-19(12-15)24(17-6-4-5-7-20(17)28-21)27(33)36-14-23(30)29-22-13-16(25(31)34-2)9-10-18(22)26(32)35-3/h4-7,9-10,13,15H,8,11-12,14H2,1-3H3,(H,29,30)
InChIKeyUWGMXAXAPGYCKS-UHFFFAOYSA-N
XLogP3.73
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533517
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23990402
[2-oxo-2-(quinolin-3-ylamino)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23997431
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
(4-methoxycarbonylphenyl)methyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4002903
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2631999

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 23996487) is dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)c1.
What is the InChIKey of dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is UWGMXAXAPGYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-15-8-11-21-19(12-15)24(17-6-4-5-7-20(17)28-21)27(33)36-14-23(30)29-22-13-16(25(31)34-2)9-10-18(22)26(32)35-3/h4-7,9-10,13,15H,8,11-12,14H2,1-3H3,(H,29,30).
What are the key properties of dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 490.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-methyl-1,2,3,4-tetrahydroacridine-9-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 23996487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).