tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate

C44H65N5O11 — CID 158287073

About tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate

tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate (PubChem CID 158287073) has the molecular formula C44H65N5O11 and a molecular weight of 840.03 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
• PubChem CID: 158287073
• Molecular Formula: C44H65N5O11
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.47
• IUPAC Name: tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1NC(=O)OC(C)(C)C.COc1cc2c(cc1OC)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(N)=O)CN1CC2
• InChI: InChI=1S/C23H34N2O6.C21H31N3O5/c1-7-30-21(26)16-13-25-9-8-14-10-19(28-5)20(29-6)11-15(14)18(25)12-17(16)24-22(27)31-23(2,3)4;1-21(2,3)29-20(26)23-15-10-16-13-9-18(28-5)17(27-4)8-12(13)6-7-24(16)11-14(15)19(22)25/h10-11,16-18H,7-9,12-13H2,1-6H3,(H,24,27);8-9,14-16H,6-7,10-11H2,1-5H3,(H2,22,25)(H,23,26)/t16-,17-,18-;14-,15-,16-/m00/s1
• InChIKey: GKXFFBBGPLQLDF-GLRWTIKHSA-N
• XLogP: 5.08
• TPSA: 189.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate?

The IUPAC name of tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate (CID 158287073) is tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate?

The canonical SMILES for tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate is CCOC(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1NC(=O)OC(C)(C)C.COc1cc2c(cc1OC)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(N)=O)CN1CC2.

What is the InChIKey of tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate?

The InChIKey is GKXFFBBGPLQLDF-GLRWTIKHSA-N. The full InChI is InChI=1S/C23H34N2O6.C21H31N3O5/c1-7-30-21(26)16-13-25-9-8-14-10-19(28-5)20(29-6)11-15(14)18(25)12-17(16)24-22(27)31-23(2,3)4;1-21(2,3)29-20(26)23-15-10-16-13-9-18(28-5)17(27-4)8-12(13)6-7-24(16)11-14(15)19(22)25/h10-11,16-18H,7-9,12-13H2,1-6H3,(H,24,27);8-9,14-16H,6-7,10-11H2,1-5H3,(H2,22,25)(H,23,26)/t16-,17-,18-;14-,15-,16-/m00/s1.

What are the key properties of tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate?

tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 840.03 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,11bS)-3-carbamoyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]carbamate;ethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 158287073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).