N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide

C26H38N4O4 — CID 126418775

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126418775) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126418775
• Molecular Formula: C26H38N4O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.29
• IUPAC Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C26H38N4O4/c1-34-16-8-15-29(19-21-11-7-14-28-13-6-5-12-23(21)28)24(31)17-22-25(32)30(26(33)27-22)18-20-9-3-2-4-10-20/h2-4,9-10,21-23H,5-8,11-19H2,1H3,(H,27,33)/t21-,22+,23+/m0/s1
• InChIKey: ZBYYTIDQSBSCBV-YTFSRNRJSA-N
• XLogP: 2.63
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	2.63
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide (CID 126418775) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is ZBYYTIDQSBSCBV-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-34-16-8-15-29(19-21-11-7-14-28-13-6-5-12-23(21)28)24(31)17-22-25(32)30(26(33)27-22)18-20-9-3-2-4-10-20/h2-4,9-10,21-23H,5-8,11-19H2,1H3,(H,27,33)/t21-,22+,23+/m0/s1.

What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide?

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 470.61 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126418775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).