10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C32H45NO8 — CID 158838052

About 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 158838052) has the molecular formula C32H45NO8 and a molecular weight of 571.71 g/mol. Its IUPAC name is 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 158838052
• Molecular Formula: C32H45NO8
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.31
• IUPAC Name: 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: COCC(C)(C)C1Cc2cc(OCCCCCCCC(=O)OC(C)(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C32H45NO8/c1-31(2,3)41-29(35)13-11-9-8-10-12-14-40-27-15-21-16-28(32(4,5)20-38-6)33-19-23(30(36)37)25(34)18-24(33)22(21)17-26(27)39-7/h15,17-19,28H,8-14,16,20H2,1-7H3,(H,36,37)
• InChIKey: IXWQWOSZOWPIBF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 113.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	6.05
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-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 158838052) is 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCC(C)(C)C1Cc2cc(OCCCCCCCC(=O)OC(C)(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is IXWQWOSZOWPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO8/c1-31(2,3)41-29(35)13-11-9-8-10-12-14-40-27-15-21-16-28(32(4,5)20-38-6)33-19-23(30(36)37)25(34)18-24(33)22(21)17-26(27)39-7/h15,17-19,28H,8-14,16,20H2,1-7H3,(H,36,37).

What are the key properties of 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 571.71 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methoxy-6-(1-methoxy-2-methylpropan-2-yl)-9-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 158838052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).