ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C28H44N2O5 — CID 53300068

About ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300068) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• PubChem CID: 53300068
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
• SMILES: CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(CCC2=CCCCC2)C1=O
• InChI: InChI=1S/C28H44N2O5/c1-3-5-18-34-19-10-16-29-25(31)20-23-21-28(27(33)35-4-2)15-9-13-24(28)30(26(23)32)17-14-22-11-7-6-8-12-22/h11,13,23H,3-10,12,14-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1
• InChIKey: ZTONFXMFAJUPLY-LXFBAYGMSA-N
• XLogP: 4.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300068) is ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(CCC2=CCCCC2)C1=O.

What is the InChIKey of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

The InChIKey is ZTONFXMFAJUPLY-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-3-5-18-34-19-10-16-29-25(31)20-23-21-28(27(33)35-4-2)15-9-13-24(28)30(26(23)32)17-14-22-11-7-6-8-12-22/h11,13,23H,3-10,12,14-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1.

What are the key properties of ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?

ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).