10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C22H23N3O6 — CID 139336255

About 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139336255) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 139336255
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: CCc1nnc(-c2cc3c(cc2OCCCOC)CCn2cc(C(=O)O)c(=O)cc2-3)o1
• InChI: InChI=1S/C22H23N3O6/c1-3-20-23-24-21(31-20)15-10-14-13(9-19(15)30-8-4-7-29-2)5-6-25-12-16(22(27)28)18(26)11-17(14)25/h9-12H,3-8H2,1-2H3,(H,27,28)
• InChIKey: SSJPNXQBWQMEGW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139336255) is 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCc1nnc(-c2cc3c(cc2OCCCOC)CCn2cc(C(=O)O)c(=O)cc2-3)o1.

What is the InChIKey of 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is SSJPNXQBWQMEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-3-20-23-24-21(31-20)15-10-14-13(9-19(15)30-8-4-7-29-2)5-6-25-12-16(22(27)28)18(26)11-17(14)25/h9-12H,3-8H2,1-2H3,(H,27,28).

What are the key properties of 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139336255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).