ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C27H36INO7 — CID 142613520

About ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 142613520) has the molecular formula C27H36INO7 and a molecular weight of 613.49 g/mol. Its IUPAC name is ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 142613520
• Molecular Formula: C27H36INO7
• Molecular Weight: 613.49 g/mol
• Exact Mass: 613.15
• IUPAC Name: ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCOCCOCCI)cc1CC2C(C)(C)C
• InChI: InChI=1S/C27H36INO7/c1-6-35-26(31)20-17-29-21(16-22(20)30)19-15-23(32-5)24(13-18(19)14-25(29)27(2,3)4)36-12-11-34-10-9-33-8-7-28/h13,15-17,25H,6-12,14H2,1-5H3
• InChIKey: JXQXYSDNGVJWOS-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 85.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 142613520) is ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCOCCOCCI)cc1CC2C(C)(C)C.

What is the InChIKey of ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The InChIKey is JXQXYSDNGVJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36INO7/c1-6-35-26(31)20-17-29-21(16-22(20)30)19-15-23(32-5)24(13-18(19)14-25(29)27(2,3)4)36-12-11-34-10-9-33-8-7-28/h13,15-17,25H,6-12,14H2,1-5H3.

What are the key properties of ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 613.49 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142613520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).