ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C33H42N2O6 — CID 71502020

About ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 71502020) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 71502020
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@@H](CC(=O)NCCCCc1ccccc1)C2
• InChI: InChI=1S/C33H42N2O6/c1-4-41-32(38)33-18-10-14-29(33)35(20-17-25-15-16-27(39-2)28(21-25)40-3)31(37)26(23-33)22-30(36)34-19-9-8-13-24-11-6-5-7-12-24/h5-7,11-12,14-16,21,26H,4,8-10,13,17-20,22-23H2,1-3H3,(H,34,36)/t26-,33-/m0/s1
• InChIKey: XLAZFJMNMFSDJG-UBOZLPQGSA-N
• XLogP: 4.85
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The IUPAC name of ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 71502020) is ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

What is the SMILES notation for ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The canonical SMILES for ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@@H](CC(=O)NCCCCc1ccccc1)C2.

What is the InChIKey of ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The InChIKey is XLAZFJMNMFSDJG-UBOZLPQGSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-4-41-32(38)33-18-10-14-29(33)35(20-17-25-15-16-27(39-2)28(21-25)40-3)31(37)26(23-33)22-30(36)34-19-9-8-13-24-11-6-5-7-12-24/h5-7,11-12,14-16,21,26H,4,8-10,13,17-20,22-23H2,1-3H3,(H,34,36)/t26-,33-/m0/s1.

What are the key properties of ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 562.71 g/mol, XLogP of 4.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 71502020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).