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

C28H32N2O4 — CID 53300294

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

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300294) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53300294
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCC1)C2
• InChI: InChI=1S/C28H32N2O4/c1-2-34-27(33)28-14-8-13-24(28)30(19-21-11-7-10-20-9-3-4-12-23(20)21)26(32)22(18-28)17-25(31)29-15-5-6-16-29/h3-4,7,9-13,22H,2,5-6,8,14-19H2,1H3/t22-,28+/m1/s1
• InChIKey: BVKOOGKXZFFZNE-DFHRPNOPSA-N
• XLogP: 4.43
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300294) is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)N1CCCC1)C2.

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

The InChIKey is BVKOOGKXZFFZNE-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-34-27(33)28-14-8-13-24(28)30(19-21-11-7-10-20-9-3-4-12-23(20)21)26(32)22(18-28)17-25(31)29-15-5-6-16-29/h3-4,7,9-13,22H,2,5-6,8,14-19H2,1H3/t22-,28+/m1/s1.

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

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.43, 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-(naphthalen-1-ylmethyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).