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

C28H35N3O7 — CID 53300044

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

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300044) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53300044
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2
• InChI: InChI=1S/C28H35N3O7/c1-2-36-27(35)28-10-3-6-23(28)31(17-19-8-9-21-22(14-19)38-18-37-21)26(34)20(16-28)15-24(32)29-11-5-13-30-12-4-7-25(30)33/h6,8-9,14,20H,2-5,7,10-13,15-18H2,1H3,(H,29,32)/t20-,28+/m1/s1
• InChIKey: BXJKVBJWRXCMFE-NGOKVRLYSA-N
• XLogP: 2.51
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300044) is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCCCN1CCCC1=O)C2.

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

The InChIKey is BXJKVBJWRXCMFE-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-2-36-27(35)28-10-3-6-23(28)31(17-19-8-9-21-22(14-19)38-18-37-21)26(34)20(16-28)15-24(32)29-11-5-13-30-12-4-7-25(30)33/h6,8-9,14,20H,2-5,7,10-13,15-18H2,1H3,(H,29,32)/t20-,28+/m1/s1.

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

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).