ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C55H77N3O12 — CID 162152298

About ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 162152298) has the molecular formula C55H77N3O12 and a molecular weight of 972.23 g/mol. Its IUPAC name is ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 162152298
• Molecular Formula: C55H77N3O12
• Molecular Weight: 972.23 g/mol
• Exact Mass: 971.55
• IUPAC Name: ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCCCCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C(C(C)(C)C)C2.CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCOCCN)cc1CC2C(C)(C)C
• InChI: InChI=1S/C29H41NO6.C26H36N2O6/c1-7-9-10-12-34-13-11-14-36-26-15-20-16-27(29(3,4)5)30-19-22(28(32)35-8-2)24(31)18-23(30)21(20)17-25(26)33-6;1-6-33-25(30)19-16-28-20(15-21(19)29)18-14-22(31-5)23(34-10-7-9-32-11-8-27)12-17(18)13-24(28)26(2,3)4/h15,17-19,27H,7-14,16H2,1-6H3;12,14-16,24H,6-11,13,27H2,1-5H3
• InChIKey: ZLJJAGIFJLSCPK-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 178.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.23
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 162152298) is ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

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

The canonical SMILES for ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCCCCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)OCC)cn1C(C(C)(C)C)C2.CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCOCCN)cc1CC2C(C)(C)C.

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

The InChIKey is ZLJJAGIFJLSCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6.C26H36N2O6/c1-7-9-10-12-34-13-11-14-36-26-15-20-16-27(29(3,4)5)30-19-22(28(32)35-8-2)24(31)18-23(30)21(20)17-25(26)33-6;1-6-33-25(30)19-16-28-20(15-21(19)29)18-14-22(31-5)23(34-10-7-9-32-11-8-27)12-17(18)13-24(28)26(2,3)4/h15,17-19,27H,7-14,16H2,1-6H3;12,14-16,24H,6-11,13,27H2,1-5H3.

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

ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 972.23 g/mol, XLogP of 9.41, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 162152298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).