methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C22H26N2O3 — CID 155043703

IUPACmethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESC=C[C@H]1CN2CCC3C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,16-17,20H,1,9-12H2,2-3H3/b18-13+/t14-,16?,17-,20-/m0/s1
InChIKeyPZDQJFGPNQTYCJ-ZNIFYYJRSA-N
MW366.46 g/mol
LogP3.46
Rot. Bonds4

About methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 155043703) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID155043703
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESC=C[C@H]1CN2CCC3C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,16-17,20H,1,9-12H2,2-3H3/b18-13+/t14-,16?,17-,20-/m0/s1
InChIKeyPZDQJFGPNQTYCJ-ZNIFYYJRSA-N
XLogP3.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,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,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 155043703) is methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is C=C[C@H]1CN2CCC3C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is PZDQJFGPNQTYCJ-ZNIFYYJRSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,16-17,20H,1,9-12H2,2-3H3/b18-13+/t14-,16?,17-,20-/m0/s1.
What are the key properties of methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,7a,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 155043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).