2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C25H22N2O4 — CID 2469012

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2C1
InChIInChI=1S/C25H22N2O4/c1-15-10-11-21-19(14-15)22(18-8-4-5-9-20(18)26-21)25(30)31-13-12-27-23(28)16-6-2-3-7-17(16)24(27)29/h2-9,15H,10-14H2,1H3/t15-/m0/s1
InChIKeyXVMVBWNMHRTWJO-HNNXBMFYSA-N
MW414.46 g/mol
LogP3.81
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2469012) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2469012
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2C1
InChIInChI=1S/C25H22N2O4/c1-15-10-11-21-19(14-15)22(18-8-4-5-9-20(18)26-21)25(30)31-13-12-27-23(28)16-6-2-3-7-17(16)24(27)29/h2-9,15H,10-14H2,1H3/t15-/m0/s1
InChIKeyXVMVBWNMHRTWJO-HNNXBMFYSA-N
XLogP3.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2490463
phenacyl 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4145208
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3903170
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2632002
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2434648
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[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-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696061
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 42948931
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2469012) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H]1CCc2nc3ccccc3c(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2C1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is XVMVBWNMHRTWJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-10-11-21-19(14-15)22(18-8-4-5-9-20(18)26-21)25(30)31-13-12-27-23(28)16-6-2-3-7-17(16)24(27)29/h2-9,15H,10-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2469012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).