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

C22H37NO2 — CID 6442775

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

[(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (PubChem CID 6442775) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• PubChem CID: 6442775
• Molecular Formula: C22H37NO2
• Molecular Weight: 347.54 g/mol
• Exact Mass: 347.28
• IUPAC Name: [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate
• SMILES: CCCCCC/C=C/C=C/[C@@H]1CCCC2CC[C@@H](OC(C)=O)[C@H](C)N21
• InChI: InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-17-22(25-19(3)24)18(2)23(20)21/h9-11,13,18,20-22H,4-8,12,14-17H2,1-3H3/b10-9+,13-11+/t18-,20+,21?,22+/m0/s1
• InChIKey: NISMLZNZORHXMO-WKWFSKFNSA-N
• XLogP: 5.41
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.54
LogP ≤ 5	5.41
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)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate?

The IUPAC name of [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate (CID 6442775) is [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate.

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

The canonical SMILES for [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is CCCCCC/C=C/C=C/[C@@H]1CCCC2CC[C@@H](OC(C)=O)[C@H](C)N21.

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

The InChIKey is NISMLZNZORHXMO-WKWFSKFNSA-N. The full InChI is InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-17-22(25-19(3)24)18(2)23(20)21/h9-11,13,18,20-22H,4-8,12,14-17H2,1-3H3/b10-9+,13-11+/t18-,20+,21?,22+/m0/s1.

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

[(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate has a molecular weight of 347.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate is sourced from PubChem (CID 6442775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).