ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C34H43NO10S — CID 142613496

About ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 142613496) has the molecular formula C34H43NO10S and a molecular weight of 657.78 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 142613496
• Molecular Formula: C34H43NO10S
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.26
• IUPAC Name: ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc1CC2C(C)(C)C
• InChI: InChI=1S/C34H43NO10S/c1-7-43-33(37)27-22-35-28(21-29(27)36)26-20-30(40-6)31(18-24(26)19-32(35)34(3,4)5)44-16-14-41-12-13-42-15-17-45-46(38,39)25-10-8-23(2)9-11-25/h8-11,18,20-22,32H,7,12-17,19H2,1-6H3
• InChIKey: QEHHFXAMGCBDTC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 128.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 142613496) is ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCOCCOCCOS(=O)(=O)c3ccc(C)cc3)cc1CC2C(C)(C)C.

What is the InChIKey of ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The InChIKey is QEHHFXAMGCBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO10S/c1-7-43-33(37)27-22-35-28(21-29(27)36)26-20-30(40-6)31(18-24(26)19-32(35)34(3,4)5)44-16-14-41-12-13-42-15-17-45-46(38,39)25-10-8-23(2)9-11-25/h8-11,18,20-22,32H,7,12-17,19H2,1-6H3.

What are the key properties of ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 657.78 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-10-methoxy-9-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142613496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).