methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate

C22H26N2O4 — CID 154672910

IUPACmethyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate
SMILESCO/C=C(/C(=O)OC)C1C=C2c3[nH]c4cccc(OC)c4c3CCN2CC1C
InChIInChI=1S/C22H26N2O4/c1-13-11-24-9-8-14-20-17(6-5-7-19(20)27-3)23-21(14)18(24)10-15(13)16(12-26-2)22(25)28-4/h5-7,10,12-13,15,23H,8-9,11H2,1-4H3/b16-12+
InChIKeyZUJRYMNQVBGRJU-FOWTUZBSSA-N
MW382.46 g/mol
LogP3.34
Rot. Bonds4

About methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate

methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate (PubChem CID 154672910) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate
PubChem CID154672910
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate
SMILESCO/C=C(/C(=O)OC)C1C=C2c3[nH]c4cccc(OC)c4c3CCN2CC1C
InChIInChI=1S/C22H26N2O4/c1-13-11-24-9-8-14-20-17(6-5-7-19(20)27-3)23-21(14)18(24)10-15(13)16(12-26-2)22(25)28-4/h5-7,10,12-13,15,23H,8-9,11H2,1-4H3/b16-12+
InChIKeyZUJRYMNQVBGRJU-FOWTUZBSSA-N
XLogP3.34
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-2-[(2R,3S)-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 155043710
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
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171042957
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 (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
CID 154672899
CID 154672899
(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,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
CID 86310871
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
6-methoxy-1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole
CID 135474212
methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 122662578

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate (CID 154672910) is methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate is CO/C=C(/C(=O)OC)C1C=C2c3[nH]c4cccc(OC)c4c3CCN2CC1C.
What is the InChIKey of methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate?
The InChIKey is ZUJRYMNQVBGRJU-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-11-24-9-8-14-20-17(6-5-7-19(20)27-3)23-21(14)18(24)10-15(13)16(12-26-2)22(25)28-4/h5-7,10,12-13,15,23H,8-9,11H2,1-4H3/b16-12+.
What are the key properties of methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate?
methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate is sourced from PubChem (CID 154672910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).