ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C25H32N2O4 — CID 53300024

IUPACethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2
InChIInChI=1S/C25H32N2O4/c1-2-31-24(30)25-13-9-12-21(25)27(18-19-10-5-3-6-11-19)23(29)20(17-25)16-22(28)26-14-7-4-8-15-26/h3,5-6,10-12,20H,2,4,7-9,13-18H2,1H3/t20-,25+/m1/s1
InChIKeyJRAMSLVFHPWIHG-NLFFAJNJSA-N
MW424.54 g/mol
LogP3.66
Rot. Bonds6

About ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300024) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300024
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2
InChIInChI=1S/C25H32N2O4/c1-2-31-24(30)25-13-9-12-21(25)27(18-19-10-5-3-6-11-19)23(29)20(17-25)16-22(28)26-14-7-4-8-15-26/h3,5-6,10-12,20H,2,4,7-9,13-18H2,1H3/t20-,25+/m1/s1
InChIKeyJRAMSLVFHPWIHG-NLFFAJNJSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300024) is ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is JRAMSLVFHPWIHG-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-2-31-24(30)25-13-9-12-21(25)27(18-19-10-5-3-6-11-19)23(29)20(17-25)16-22(28)26-14-7-4-8-15-26/h3,5-6,10-12,20H,2,4,7-9,13-18H2,1H3/t20-,25+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).