(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C22H39NO2 — CID 10712789

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

(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 10712789) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

• Compound Name: (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
• PubChem CID: 10712789
• Molecular Formula: C22H39NO2
• Molecular Weight: 349.56 g/mol
• Exact Mass: 349.30
• IUPAC Name: (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
• SMILES: CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OCOC)[C@H](C)N21
• InChI: InChI=1S/C22H39NO2/c1-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-17-22(25-18-24-3)19(2)23(20)21/h9-11,13,19-22H,4-8,12,14-18H2,1-3H3/b10-9+,13-11+/t19-,20+,21-,22+/m0/s1
• InChIKey: WZDZRGZTRFPPAP-BUPQAGNCSA-N
• XLogP: 5.46
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.56
LogP ≤ 5	5.46
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?

The IUPAC name of (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 10712789) is (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

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

The canonical SMILES for (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](OCOC)[C@H](C)N21.

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

The InChIKey is WZDZRGZTRFPPAP-BUPQAGNCSA-N. The full InChI is InChI=1S/C22H39NO2/c1-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-17-22(25-18-24-3)19(2)23(20)21/h9-11,13,19-22H,4-8,12,14-18H2,1-3H3/b10-9+,13-11+/t19-,20+,21-,22+/m0/s1.

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

(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 349.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 10712789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).