ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C26H26N4O5S — CID 122457326

About ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 122457326) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 122457326
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCn3cncn3)cc1CC2c1cccs1
• InChI: InChI=1S/C26H26N4O5S/c1-3-34-26(32)19-14-30-20(13-22(19)31)18-12-23(33-2)24(35-8-5-7-29-16-27-15-28-29)11-17(18)10-21(30)25-6-4-9-36-25/h4,6,9,11-16,21H,3,5,7-8,10H2,1-2H3
• InChIKey: ZMAWLLFETUCGPV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 97.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 122457326) is ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCn3cncn3)cc1CC2c1cccs1.

What is the InChIKey of ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The InChIKey is ZMAWLLFETUCGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-3-34-26(32)19-14-30-20(13-22(19)31)18-12-23(33-2)24(35-8-5-7-29-16-27-15-28-29)11-17(18)10-21(30)25-6-4-9-36-25/h4,6,9,11-16,21H,3,5,7-8,10H2,1-2H3.

What are the key properties of ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 122457326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).