methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C26H37FN2O6 — CID 146389224

IUPACmethyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCCO[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3[C@@]1(OC)Nc1cc(F)cc(OC)c12
InChIInChI=1S/C26H37FN2O6/c1-7-16-14-29-10-9-25(35-8-2)23-20(11-17(27)12-21(23)32-4)28-26(25,34-6)22(29)13-18(16)19(15-31-3)24(30)33-5/h11-12,15-16,18,22,28H,7-10,13-14H2,1-6H3/b19-15+/t16-,18+,22+,25+,26+/m1/s1
InChIKeyWMLRFQPIILKPAF-IEDFAGGLSA-N
MW492.59 g/mol
LogP3.66
Rot. Bonds8

About methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 146389224) has the molecular formula C26H37FN2O6 and a molecular weight of 492.59 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID146389224
Molecular FormulaC26H37FN2O6
Molecular Weight492.59 g/mol
Exact Mass492.26
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCCO[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3[C@@]1(OC)Nc1cc(F)cc(OC)c12
InChIInChI=1S/C26H37FN2O6/c1-7-16-14-29-10-9-25(35-8-2)23-20(11-17(27)12-21(23)32-4)28-26(25,34-6)22(29)13-18(16)19(15-31-3)24(30)33-5/h11-12,15-16,18,22,28H,7-10,13-14H2,1-6H3/b19-15+/t16-,18+,22+,25+,26+/m1/s1
InChIKeyWMLRFQPIILKPAF-IEDFAGGLSA-N
XLogP3.66
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 146389224) is methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CCO[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3[C@@]1(OC)Nc1cc(F)cc(OC)c12.
What is the InChIKey of methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is WMLRFQPIILKPAF-IEDFAGGLSA-N. The full InChI is InChI=1S/C26H37FN2O6/c1-7-16-14-29-10-9-25(35-8-2)23-20(11-17(27)12-21(23)32-4)28-26(25,34-6)22(29)13-18(16)19(15-31-3)24(30)33-5/h11-12,15-16,18,22,28H,7-10,13-14H2,1-6H3/b19-15+/t16-,18+,22+,25+,26+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 492.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,7aS,12aS,12bS)-7a-ethoxy-3-ethyl-10-fluoro-8,12a-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 146389224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).