[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate

C23H30N2O3 — CID 164755789

IUPAC[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate
SMILES[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12
InChIInChI=1S/C23H30N2O3/c1-5-16-12-25-10-9-17-22-19(7-6-8-21(22)28-15(3)26)24-23(17)20(25)11-18(16)14(2)13-27-4/h6-8,13,16,18,20,24H,5,9-12H2,1-4H3/b14-13-/t16-,18-,20+/m1/s1/i20D
InChIKeyFAJSMIABQPCGDD-QBVSCVHGSA-N
MW383.51 g/mol
LogP4.59
Rot. Bonds4

About [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate

[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate (PubChem CID 164755789) has the molecular formula C23H30N2O3 and a molecular weight of 383.51 g/mol. Its IUPAC name is [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate
PubChem CID164755789
Molecular FormulaC23H30N2O3
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate
SMILES[2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12
InChIInChI=1S/C23H30N2O3/c1-5-16-12-25-10-9-17-22-19(7-6-8-21(22)28-15(3)26)24-23(17)20(25)11-18(16)14(2)13-27-4/h6-8,13,16,18,20,24H,5,9-12H2,1-4H3/b14-13-/t16-,18-,20+/m1/s1/i20D
InChIKeyFAJSMIABQPCGDD-QBVSCVHGSA-N
XLogP4.59
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate with MolForge

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Related Compounds

(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;bis((2S,3S,12bS)-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-8-ol);[(2S,3S,12bS)-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
CID 164960862
(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
[(2S,3S,7aS,12bS)-12b-deuterio-3-ethyl-7a-hydroxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-8-yl] acetate;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizin-7a-ol;(2S,3S,7aS,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine-7a,8-diol;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-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-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-ol;[(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate;hexakis(carbon dioxide)
CID 165062936
(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 165020189
methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 11741588
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3034396
methyl 2-(3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 78299246
[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]methanol
CID 139254427
(1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-sulfonic acid
CID 163129964
methyl (E)-2-[(2S,3S)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389208
methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 146389167
methyl (E)-3-methoxy-2-[(2S,3S)-8-methoxy-3-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]prop-2-enoate
CID 146389210

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate?
The IUPAC name of [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate (CID 164755789) is [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate.
What is the SMILES notation for [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate?
The canonical SMILES for [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate is [2H][C@@]12C[C@H](/C(C)=C\OC)[C@H](CC)CN1CCc1c2[nH]c2cccc(OC(C)=O)c12.
What is the InChIKey of [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate?
The InChIKey is FAJSMIABQPCGDD-QBVSCVHGSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-16-12-25-10-9-17-22-19(7-6-8-21(22)28-15(3)26)24-23(17)20(25)11-18(16)14(2)13-27-4/h6-8,13,16,18,20,24H,5,9-12H2,1-4H3/b14-13-/t16-,18-,20+/m1/s1/i20D.
What are the key properties of [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate?
[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate has a molecular weight of 383.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate is sourced from PubChem (CID 164755789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).