methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C32H48N2O4 — CID 53300194

About methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate

methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300194) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53300194
• Molecular Formula: C32H48N2O4
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.36
• IUPAC Name: methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OC)CCCCC=C12
• InChI: InChI=1S/C32H48N2O4/c1-3-4-5-6-7-16-23-34-28-20-12-9-14-21-32(28,31(37)38-2)25-27(30(34)36)24-29(35)33-22-15-13-19-26-17-10-8-11-18-26/h8,10-11,17-18,20,27H,3-7,9,12-16,19,21-25H2,1-2H3,(H,33,35)/t27-,32+/m1/s1
• InChIKey: CQOUNTQVWUSKIQ-ZUKKLESISA-N
• XLogP: 6.34
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300194) is methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)C[C@@]2(C(=O)OC)CCCCC=C12.

What is the InChIKey of methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The InChIKey is CQOUNTQVWUSKIQ-ZUKKLESISA-N. The full InChI is InChI=1S/C32H48N2O4/c1-3-4-5-6-7-16-23-34-28-20-12-9-14-21-32(28,31(37)38-2)25-27(30(34)36)24-29(35)33-22-15-13-19-26-17-10-8-11-18-26/h8,10-11,17-18,20,27H,3-7,9,12-16,19,21-25H2,1-2H3,(H,33,35)/t27-,32+/m1/s1.

What are the key properties of methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 524.75 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).