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

C33H44N2O4 — CID 53300101

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

methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300101) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53300101
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)C[C@@]2(C(=O)OC)CCCCC=C12
• InChI: InChI=1S/C33H44N2O4/c1-3-4-5-6-7-13-21-35-29-19-9-8-12-20-33(29,32(38)39-2)23-27(31(35)37)22-30(36)34-24-26-17-14-16-25-15-10-11-18-28(25)26/h10-11,14-19,27H,3-9,12-13,20-24H2,1-2H3,(H,34,36)/t27-,33+/m1/s1
• InChIKey: BGIWFYRCQBVCPN-SYBRLPANSA-N
• XLogP: 6.67
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.67
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)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300101) is methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

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

The canonical SMILES for methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)C[C@@]2(C(=O)OC)CCCCC=C12.

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

The InChIKey is BGIWFYRCQBVCPN-SYBRLPANSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-3-4-5-6-7-13-21-35-29-19-9-8-12-20-33(29,32(38)39-2)23-27(31(35)37)22-30(36)34-24-26-17-14-16-25-15-10-11-18-28(25)26/h10-11,14-19,27H,3-9,12-13,20-24H2,1-2H3,(H,34,36)/t27-,33+/m1/s1.

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

methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 532.73 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).