[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate

C26H31NO2 — CID 71964207

About [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate (PubChem CID 71964207) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
• PubChem CID: 71964207
• Molecular Formula: C26H31NO2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.24
• IUPAC Name: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate
• SMILES: CC(C=Cc1ccc2ccccc2c1)=CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
• InChI: InChI=1S/C26H31NO2/c1-20(11-12-21-13-14-22-7-2-3-8-23(22)18-21)17-26(28)29-19-24-9-6-16-27-15-5-4-10-25(24)27/h2-3,7-8,11-14,17-18,24-25H,4-6,9-10,15-16,19H2,1H3/t24-,25+/m0/s1
• InChIKey: IGDFWKVJPRWUFQ-LOSJGSFVSA-N
• XLogP: 5.61
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate?

The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate (CID 71964207) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate.

What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate?

The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate is CC(C=Cc1ccc2ccccc2c1)=CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12.

What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate?

The InChIKey is IGDFWKVJPRWUFQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H31NO2/c1-20(11-12-21-13-14-22-7-2-3-8-23(22)18-21)17-26(28)29-19-24-9-6-16-27-15-5-4-10-25(24)27/h2-3,7-8,11-14,17-18,24-25H,4-6,9-10,15-16,19H2,1H3/t24-,25+/m0/s1.

What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate?

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate has a molecular weight of 389.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-methyl-5-naphthalen-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 71964207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).