9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C22H27ClN2O4 — CID 157392164

About 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 157392164) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 157392164
• Molecular Formula: C22H27ClN2O4
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.17
• IUPAC Name: 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: CCCCOc1cc2c(cc1Cl)-c1cc(=NO)c(C(=O)O)cn1C(C(C)(C)C)C2
• InChI: InChI=1S/C22H27ClN2O4/c1-5-6-7-29-19-8-13-9-20(22(2,3)4)25-12-15(21(26)27)17(24-28)11-18(25)14(13)10-16(19)23/h8,10-12,20,28H,5-7,9H2,1-4H3,(H,26,27)
• InChIKey: BMDDWTHYKYZFIH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 157392164) is 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCCCOc1cc2c(cc1Cl)-c1cc(=NO)c(C(=O)O)cn1C(C(C)(C)C)C2.

What is the InChIKey of 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is BMDDWTHYKYZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-5-6-7-29-19-8-13-9-20(22(2,3)4)25-12-15(21(26)27)17(24-28)11-18(25)14(13)10-16(19)23/h8,10-12,20,28H,5-7,9H2,1-4H3,(H,26,27).

What are the key properties of 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 418.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 157392164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).