ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate

C22H25NO2 — CID 86611062

IUPACethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccccc4)cc3[C@H]2C1
InChIInChI=1S/C22H25NO2/c1-3-25-22(24)23-10-9-17-12-19-15(2)11-18(13-20(19)21(17)14-23)16-7-5-4-6-8-16/h4-8,11,13,17,21H,3,9-10,12,14H2,1-2H3/t17-,21-/m0/s1
InChIKeyVOYWHNYAYIDKDG-UWJYYQICSA-N
MW335.45 g/mol
LogP4.78
Rot. Bonds2

About ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate

ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate (PubChem CID 86611062) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
PubChem CID86611062
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Nameethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccccc4)cc3[C@H]2C1
InChIInChI=1S/C22H25NO2/c1-3-25-22(24)23-10-9-17-12-19-15(2)11-18(13-20(19)21(17)14-23)16-7-5-4-6-8-16/h4-8,11,13,17,21H,3,9-10,12,14H2,1-2H3/t17-,21-/m0/s1
InChIKeyVOYWHNYAYIDKDG-UWJYYQICSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate (CID 86611062) is ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate is CCOC(=O)N1CC[C@H]2Cc3c(C)cc(-c4ccccc4)cc3[C@H]2C1.
What is the InChIKey of ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
The InChIKey is VOYWHNYAYIDKDG-UWJYYQICSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-25-22(24)23-10-9-17-12-19-15(2)11-18(13-20(19)21(17)14-23)16-7-5-4-6-8-16/h4-8,11,13,17,21H,3,9-10,12,14H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate?
ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,9bS)-6-methyl-8-phenyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).