methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C25H34N2O5 — CID 11080728

IUPACmethyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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]3C1=Nc1cccc(OC)c12
InChIInChI=1S/C25H34N2O5/c1-6-16-14-27-12-11-25(32-7-2)22-19(9-8-10-21(22)30-4)26-23(25)20(27)13-17(16)18(15-29-3)24(28)31-5/h8-10,15-17,20H,6-7,11-14H2,1-5H3/b18-15+/t16-,17+,20+,25+/m1/s1
InChIKeyUQWFNASFCNKRMN-XOAZWBNGSA-N
MW442.56 g/mol
LogP3.84
Rot. Bonds7

About methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 11080728) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID11080728
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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]3C1=Nc1cccc(OC)c12
InChIInChI=1S/C25H34N2O5/c1-6-16-14-27-12-11-25(32-7-2)22-19(9-8-10-21(22)30-4)26-23(25)20(27)13-17(16)18(15-29-3)24(28)31-5/h8-10,15-17,20H,6-7,11-14H2,1-5H3/b18-15+/t16-,17+,20+,25+/m1/s1
InChIKeyUQWFNASFCNKRMN-XOAZWBNGSA-N
XLogP3.84
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 11080728) is methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[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]3C1=Nc1cccc(OC)c12.
What is the InChIKey of methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is UQWFNASFCNKRMN-XOAZWBNGSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-6-16-14-27-12-11-25(32-7-2)22-19(9-8-10-21(22)30-4)26-23(25)20(27)13-17(16)18(15-29-3)24(28)31-5/h8-10,15-17,20H,6-7,11-14H2,1-5H3/b18-15+/t16-,17+,20+,25+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 442.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,7aS,12bS)-7a-ethoxy-3-ethyl-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11080728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).