ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate

C21H25NO3 — CID 134840937

IUPACethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N3CCCC[C@@H]3[C@H]2C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)19-15(14-8-4-3-5-9-14)11-12-16-17-10-6-7-13-22(17)20(23)18(16)19/h3-5,8-9,11-12,15-19H,2,6-7,10,13H2,1H3/t15-,16+,17+,18-,19-/m0/s1
InChIKeyRNSZOPKDROKVSX-JKEDJMADSA-N
MW339.44 g/mol
LogP3.15
Rot. Bonds3

About ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate

ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate (PubChem CID 134840937) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate.

Molecular Properties

Compound Nameethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
PubChem CID134840937
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N3CCCC[C@@H]3[C@H]2C=C[C@H]1c1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)19-15(14-8-4-3-5-9-14)11-12-16-17-10-6-7-13-22(17)20(23)18(16)19/h3-5,8-9,11-12,15-19H,2,6-7,10,13H2,1H3/t15-,16+,17+,18-,19-/m0/s1
InChIKeyRNSZOPKDROKVSX-JKEDJMADSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate 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

Troparil
CID 170832
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
R-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44345538
Troparil, (+)-
CID 10083915
(R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 12038818
methyl (2R,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14674210
3-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propionic acid methyl ester
CID 44350179
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 44350498
methyl 3-[(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]propanoate
CID 44354267
3-(4-Iodo-phenyl)-8-isobutyryl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44367447
3-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propionic acid methyl ester
CID 44381754
8-Methyl-3-(3-phenyl-propyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44382060

Frequently Asked Questions

What is the IUPAC name of ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate?
The IUPAC name of ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate (CID 134840937) is ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate.
What is the SMILES notation for ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate?
The canonical SMILES for ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N3CCCC[C@@H]3[C@H]2C=C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate?
The InChIKey is RNSZOPKDROKVSX-JKEDJMADSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-25-21(24)19-15(14-8-4-3-5-9-14)11-12-16-17-10-6-7-13-22(17)20(23)18(16)19/h3-5,8-9,11-12,15-19H,2,6-7,10,13H2,1H3/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate?
ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate is sourced from PubChem (CID 134840937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).