[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

C₂₄H₃₄N₂O₅ — CID 8574832

About [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 8574832) has the molecular formula C₂₄H₃₄N₂O₅ and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
• PubChem CID: 8574832
• Molecular Formula: C₂₄H₃₄N₂O₅
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.25
• IUPAC Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
• SMILES: CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1
• InChI: InChI=1S/C24H34N2O5/c1-2-3-15-30-20-12-10-19(11-13-20)24(29)25-16-23(28)31-17-22(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,18,21H,2-9,14-17H2,1H3,(H,25,29)/t18-,21+/m1/s1
• InChIKey: WNFTWPNPYKCRIP-NQIIRXRSSA-N
• XLogP: 3.32
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.32
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 [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?

The IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 8574832) is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

What is the SMILES notation for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?

The canonical SMILES for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1.

What is the InChIKey of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?

The InChIKey is WNFTWPNPYKCRIP-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-2-3-15-30-20-12-10-19(11-13-20)24(29)25-16-23(28)31-17-22(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,18,21H,2-9,14-17H2,1H3,(H,25,29)/t18-,21+/m1/s1.

What are the key properties of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 430.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 8574832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8574832 — identifiers, structure, computed properties (public domain)

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