[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate

C23H39NO2 — CID 134979430

About [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate

[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (PubChem CID 134979430) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• PubChem CID: 134979430
• Molecular Formula: C23H39NO2
• Molecular Weight: 361.57 g/mol
• Exact Mass: 361.30
• IUPAC Name: [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• SMILES: CCCCCCC/C=C\C=C\[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21
• InChI: InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22-17-18-23(26-20(3)25)19(2)24(21)22/h10-12,14,19,21-23H,4-9,13,15-18H2,1-3H3/b11-10-,14-12+/t19-,21+,22-,23+/m0/s1
• InChIKey: SQHHOZWQVDAGIJ-NKTBCXLZSA-N
• XLogP: 5.80
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The IUPAC name of [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (CID 134979430) is [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The canonical SMILES for [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is CCCCCCC/C=C\C=C\[C@@H]1CCC[C@H]2CC[C@@H](OC(C)=O)[C@H](C)N21.

What is the InChIKey of [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The InChIKey is SQHHOZWQVDAGIJ-NKTBCXLZSA-N. The full InChI is InChI=1S/C23H39NO2/c1-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22-17-18-23(26-20(3)25)19(2)24(21)22/h10-12,14,19,21-23H,4-9,13,15-18H2,1-3H3/b11-10-,14-12+/t19-,21+,22-,23+/m0/s1.

What are the key properties of [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

[(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate has a molecular weight of 361.57 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S,9aS)-4-methyl-6-[(1E,3Z)-undeca-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is sourced from PubChem (CID 134979430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).