9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C25H23NO7 — CID 170602227

About 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 170602227) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 170602227
• Molecular Formula: C25H23NO7
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.15
• IUPAC Name: 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COc1cc2c(cc1OCCCc1ccc(C(=O)O)cc1)CCn1cc(C(=O)O)c(=O)cc1-2
• InChI: InChI=1S/C25H23NO7/c1-32-22-12-18-17(8-9-26-14-19(25(30)31)21(27)13-20(18)26)11-23(22)33-10-2-3-15-4-6-16(7-5-15)24(28)29/h4-7,11-14H,2-3,8-10H2,1H3,(H,28,29)(H,30,31)
• InChIKey: XDNKIFJICGXPRP-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 170602227) is 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1OCCCc1ccc(C(=O)O)cc1)CCn1cc(C(=O)O)c(=O)cc1-2.

What is the InChIKey of 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is XDNKIFJICGXPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-32-22-12-18-17(8-9-26-14-19(25(30)31)21(27)13-20(18)26)11-23(22)33-10-2-3-15-4-6-16(7-5-15)24(28)29/h4-7,11-14H,2-3,8-10H2,1H3,(H,28,29)(H,30,31).

What are the key properties of 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 170602227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).