6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C24H27N3O4 — CID 142400981

About 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 142400981) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 142400981
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COc1cc2c(cc1-c1cc(C)nn1C)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C24H27N3O4/c1-13-7-18(26(5)25-13)16-8-14-9-22(24(2,3)4)27-12-17(23(29)30)20(28)11-19(27)15(14)10-21(16)31-6/h7-8,10-12,22H,9H2,1-6H3,(H,29,30)
• InChIKey: QTUQBNMTKJONGK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 142400981) is 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1-c1cc(C)nn1C)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is QTUQBNMTKJONGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-13-7-18(26(5)25-13)16-8-14-9-22(24(2,3)4)27-12-17(23(29)30)20(28)11-19(27)15(14)10-21(16)31-6/h7-8,10-12,22H,9H2,1-6H3,(H,29,30).

What are the key properties of 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 142400981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).