(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H23N3O3 — CID 120683774

IUPAC(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-2-16-20-14-7-3-4-8-15(14)22(16)11-17(23)21-10-13-6-5-9-19(13,12-21)18(24)25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,25)/t13-,19+/m0/s1
InChIKeyAQBRTVZYPHIPKA-ORAYPTAESA-N
MW341.41 g/mol
LogP2.31
Rot. Bonds4

About (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683774) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683774
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23N3O3/c1-2-16-20-14-7-3-4-8-15(14)22(16)11-17(23)21-10-13-6-5-9-19(13,12-21)18(24)25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,25)/t13-,19+/m0/s1
InChIKeyAQBRTVZYPHIPKA-ORAYPTAESA-N
XLogP2.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683459
2-(2-ethylbenzimidazol-1-yl)-1-(8-hydroxy-5-azaspiro[3.5]nonan-5-yl)ethanone
CID 128865603
(3aS,6aR)-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683366
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
2-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92589272
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
N-benzyl-N-cyclohexyl-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 16996480
2-[2-(methoxymethyl)benzimidazol-1-yl]-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 92625830
2-(2-ethylbenzimidazol-1-yl)-1-[2-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 138993183
(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682160
2-[[(2R)-4-[2-(2-ethylbenzimidazol-1-yl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 129475210
N-(cyclohexylmethyl)-2-(2-ethylbenzimidazol-1-yl)-N-methylacetamide
CID 55563675

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683774) is (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCc1nc2ccccc2n1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AQBRTVZYPHIPKA-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-16-20-14-7-3-4-8-15(14)22(16)11-17(23)21-10-13-6-5-9-19(13,12-21)18(24)25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,24,25)/t13-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-ethylbenzimidazol-1-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).