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

C28H40N2O5 — CID 53300092

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

methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 53300092) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• PubChem CID: 53300092
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
• SMILES: CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H40N2O5/c1-3-4-17-35-18-11-16-29-25(31)19-23-20-28(27(33)34-2)15-10-6-9-14-24(28)30(26(23)32)21-22-12-7-5-8-13-22/h5,7-8,12-14,23H,3-4,6,9-11,15-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1
• InChIKey: UBBUPVFVYXGLFQ-LXFBAYGMSA-N
• XLogP: 4.37
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 53300092) is methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

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

The canonical SMILES for methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O.

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

The InChIKey is UBBUPVFVYXGLFQ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-3-4-17-35-18-11-16-29-25(31)19-23-20-28(27(33)34-2)15-10-6-9-14-24(28)30(26(23)32)21-22-12-7-5-8-13-22/h5,7-8,12-14,23H,3-4,6,9-11,15-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1.

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

methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aS)-1-benzyl-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).