[10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate

C24H31NO5 — CID 19868648

About [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate

[10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate (PubChem CID 19868648) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate
• PubChem CID: 19868648
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate
• SMILES: Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2
• InChI: InChI=1S/C24H31NO5/c1-14-17-10-8-9-11-25(17)20(26)16-12-15(29-21(27)23(2,3)4)13-18(19(14)16)30-22(28)24(5,6)7/h12-13H,8-11H2,1-7H3
• InChIKey: PIRXZRZNBGBOKB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 74.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate?

The IUPAC name of [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate (CID 19868648) is [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate is Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2.

What is the InChIKey of [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate?

The InChIKey is PIRXZRZNBGBOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-14-17-10-8-9-11-25(17)20(26)16-12-15(29-21(27)23(2,3)4)13-18(19(14)16)30-22(28)24(5,6)7/h12-13H,8-11H2,1-7H3.

What are the key properties of [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate?

[10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate has a molecular weight of 413.51 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(2,2-dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 19868648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).