[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C26H22N4O3 — CID 135910831

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C26H22N4O3/c1-15-10-11-20-17(12-15)24(16-6-2-3-7-19(16)28-20)26(32)33-14-23(31)18(13-27)25-29-21-8-4-5-9-22(21)30-25/h2-9,15,31H,10-12,14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyIFGDJOJZAOBLAU-HNNXBMFYSA-N
MW438.49 g/mol
LogP4.89
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 135910831) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID135910831
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H]1CCc2nc3ccccc3c(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)c2C1
InChIInChI=1S/C26H22N4O3/c1-15-10-11-20-17(12-15)24(16-6-2-3-7-19(16)28-20)26(32)33-14-23(31)18(13-27)25-29-21-8-4-5-9-22(21)30-25/h2-9,15,31H,10-12,14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyIFGDJOJZAOBLAU-HNNXBMFYSA-N
XLogP4.89
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135744677
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135521699
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
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 135828476
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2434648
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4023812
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4,5-trimethylfuran-3-carboxylate
CID 135599191

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 135910831) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(O)=C(C#N)c3nc4ccccc4[nH]3)c2C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is IFGDJOJZAOBLAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-15-10-11-20-17(12-15)24(16-6-2-3-7-19(16)28-20)26(32)33-14-23(31)18(13-27)25-29-21-8-4-5-9-22(21)30-25/h2-9,15,31H,10-12,14H2,1H3,(H,29,30)/t15-/m0/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 135910831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).