10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid

C24H33NO6 — CID 175127866

About 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid

10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 175127866) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 175127866
• Molecular Formula: C24H33NO6
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.23
• IUPAC Name: 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: CCOCc1cc2c(cc1OCCCOC)CC(C(C)C)N1C=C(C(=O)O)C(=O)CC21
• InChI: InChI=1S/C24H33NO6/c1-5-30-14-17-9-18-16(11-23(17)31-8-6-7-29-4)10-20(15(2)3)25-13-19(24(27)28)22(26)12-21(18)25/h9,11,13,15,20-21H,5-8,10,12,14H2,1-4H3,(H,27,28)
• InChIKey: OAENYJQSVYMZHX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid (CID 175127866) is 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid is CCOCc1cc2c(cc1OCCCOC)CC(C(C)C)N1C=C(C(=O)O)C(=O)CC21.

What is the InChIKey of 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is OAENYJQSVYMZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-5-30-14-17-9-18-16(11-23(17)31-8-6-7-29-4)10-20(15(2)3)25-13-19(24(27)28)22(26)12-21(18)25/h9,11,13,15,20-21H,5-8,10,12,14H2,1-4H3,(H,27,28).

What are the key properties of 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid?

10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(ethoxymethyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 175127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).