(2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)

C92H118N8O11 — CID 165023755

About (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)

(2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide) (PubChem CID 165023755) has the molecular formula C92H118N8O11 and a molecular weight of 1516.03 g/mol. Its IUPAC name is (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide).

Molecular Properties

• Compound Name: (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)
• PubChem CID: 165023755
• Molecular Formula: C92H118N8O11
• Molecular Weight: 1516.03 g/mol
• Exact Mass: 1514.92
• IUPAC Name: (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)
• SMILES: O=C=O.O=C=O.O=C=O.[2H][C@@]12C[C@H](/C(C)=C\C)[C@@H](C=C)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@]12C[C@H](/C(=C\C)C(C)=O)[C@H](CC)CN1CCc1c2[nH]c2cccc(C)c12
• InChI: InChI=1S/C23H30N2O.C22H30N2O2.C22H30N2O.C22H28N2O.3CO2/c1-5-16-13-25-11-10-18-22-14(3)8-7-9-20(22)24-23(18)21(25)12-19(16)17(6-2)15(4)26;1-5-15-12-24-10-9-16-21-18(7-6-8-20(21)26-4)23-22(16)19(24)11-17(15)14(2)13-25-3;2*1-5-14(3)17-12-19-22-16(10-11-24(19)13-15(17)6-2)21-18(23-22)8-7-9-20(21)25-4;3*2-1-3/h6-9,16,19,21,24H,5,10-13H2,1-4H3;6-8,13,15,17,19,23H,5,9-12H2,1-4H3;5,7-9,15,17,19,23H,6,10-13H2,1-4H3;5-9,15,17,19,23H,2,10-13H2,1,3-4H3;;;/b17-6-;14-13-;2*14-5-;;;/t16-,19+,21-;15-,17+,19-;15-,17-,19+;15-,17+,19-;;;/m1010.../s1/i21D;3*19D
• InChIKey: LOAKUBDANDXHIJ-UPUDHKRPSA-N
• XLogP: 17.83
• TPSA: 232.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.03
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)?

The IUPAC name of (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide) (CID 165023755) is (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide).

What is the SMILES notation for (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)?

The canonical SMILES for (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide) is O=C=O.O=C=O.O=C=O.[2H][C@@]12C[C@H](/C(C)=C\C)[C@@H](C=C)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@@]12C[C@H](/C(C)=C\C)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@@]12C[C@H](/C(C)=C\OC)[C@@H](CC)CN1CCc1c2[nH]c2cccc(OC)c12.[2H][C@]12C[C@H](/C(=C\C)C(C)=O)[C@H](CC)CN1CCc1c2[nH]c2cccc(C)c12.

What is the InChIKey of (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)?

The InChIKey is LOAKUBDANDXHIJ-UPUDHKRPSA-N. The full InChI is InChI=1S/C23H30N2O.C22H30N2O2.C22H30N2O.C22H28N2O.3CO2/c1-5-16-13-25-11-10-18-22-14(3)8-7-9-20(22)24-23(18)21(25)12-19(16)17(6-2)15(4)26;1-5-15-12-24-10-9-16-21-18(7-6-8-20(21)26-4)23-22(16)19(24)11-17(15)14(2)13-25-3;2*1-5-14(3)17-12-19-22-16(10-11-24(19)13-15(17)6-2)21-18(23-22)8-7-9-20(21)25-4;3*2-1-3/h6-9,16,19,21,24H,5,10-13H2,1-4H3;6-8,13,15,17,19,23H,5,9-12H2,1-4H3;5,7-9,15,17,19,23H,6,10-13H2,1-4H3;5-9,15,17,19,23H,2,10-13H2,1,3-4H3;;;/b17-6-;14-13-;2*14-5-;;;/t16-,19+,21-;15-,17+,19-;15-,17-,19+;15-,17+,19-;;;/m1010.../s1/i21D;3*19D;;;.

What are the key properties of (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)?

(2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide) has a molecular weight of 1516.03 g/mol, XLogP of 17.83, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide) is sourced from PubChem (CID 165023755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).