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

C26H32N2O6 — CID 53300047

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

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300047) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53300047
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCCC1)C2
• InChI: InChI=1S/C26H32N2O6/c1-2-32-25(31)26-10-6-7-22(26)28(16-18-8-9-20-21(13-18)34-17-33-20)24(30)19(15-26)14-23(29)27-11-4-3-5-12-27/h7-9,13,19H,2-6,10-12,14-17H2,1H3/t19-,26+/m1/s1
• InChIKey: YGCBDGKOBZMJHK-BCHFMIIMSA-N
• XLogP: 3.39
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300047) is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)N1CCCCC1)C2.

What is the InChIKey of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The InChIKey is YGCBDGKOBZMJHK-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-2-32-25(31)26-10-6-7-22(26)28(16-18-8-9-20-21(13-18)34-17-33-20)24(30)19(15-26)14-23(29)27-11-4-3-5-12-27/h7-9,13,19H,2-6,10-12,14-17H2,1H3/t19-,26+/m1/s1.

What are the key properties of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).