methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

C27H32N2O6 — CID 122662559

IUPACmethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C27H32N2O6/c1-5-16-13-29-10-9-27(31)23-21(7-6-18(24(23)33-3)17-8-11-35-14-17)28-25(27)22(29)12-19(16)20(15-32-2)26(30)34-4/h6-8,11,14-16,19,22,31H,5,9-10,12-13H2,1-4H3/b20-15+/t16-,19+,22+,27+/m1/s1
InChIKeyAAWUTGDJUMVVMF-PWAHGHQFSA-N
MW480.56 g/mol
LogP4.05
Rot. Bonds6

About methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 122662559) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID122662559
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C27H32N2O6/c1-5-16-13-29-10-9-27(31)23-21(7-6-18(24(23)33-3)17-8-11-35-14-17)28-25(27)22(29)12-19(16)20(15-32-2)26(30)34-4/h6-8,11,14-16,19,22,31H,5,9-10,12-13H2,1-4H3/b20-15+/t16-,19+,22+,27+/m1/s1
InChIKeyAAWUTGDJUMVVMF-PWAHGHQFSA-N
XLogP4.05
TPSA93.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.05
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,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 122662559) is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(-c5ccoc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is AAWUTGDJUMVVMF-PWAHGHQFSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-16-13-29-10-9-27(31)23-21(7-6-18(24(23)33-3)17-8-11-35-14-17)28-25(27)22(29)12-19(16)20(15-32-2)26(30)34-4/h6-8,11,14-16,19,22,31H,5,9-10,12-13H2,1-4H3/b20-15+/t16-,19+,22+,27+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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 480.56 g/mol, XLogP of 4.05, 6 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,12bS)-3-ethyl-9-(furan-3-yl)-7a-hydroxy-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 122662559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).