[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate

C25H34N2O6 — CID 134510484

IUPAC[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate
SMILESCC[C@@H]1CN2CC[C@@]3(OC(C)=O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(O)OC
InChIInChI=1S/C25H34N2O6/c1-6-16-13-27-11-10-25(33-15(2)28)22-19(8-7-9-21(22)31-4)26-23(25)20(27)12-17(16)18(14-30-3)24(29)32-5/h7-9,14,16-17,20,24,29H,6,10-13H2,1-5H3/b18-14+/t16-,17+,20+,24?,25+/m1/s1
InChIKeySPDWBOKRGIEAFP-AAEBNHBESA-N
MW458.56 g/mol
LogP3.16
Rot. Bonds7

About [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate

[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate (PubChem CID 134510484) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate
PubChem CID134510484
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate
SMILESCC[C@@H]1CN2CC[C@@]3(OC(C)=O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(O)OC
InChIInChI=1S/C25H34N2O6/c1-6-16-13-27-11-10-25(33-15(2)28)22-19(8-7-9-21(22)31-4)26-23(25)20(27)12-17(16)18(14-30-3)24(29)32-5/h7-9,14,16-17,20,24,29H,6,10-13H2,1-5H3/b18-14+/t16-,17+,20+,24?,25+/m1/s1
InChIKeySPDWBOKRGIEAFP-AAEBNHBESA-N
XLogP3.16
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate?
The IUPAC name of [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate (CID 134510484) is [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate.
What is the SMILES notation for [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate?
The canonical SMILES for [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate is CC[C@@H]1CN2CC[C@@]3(OC(C)=O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(O)OC.
What is the InChIKey of [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate?
The InChIKey is SPDWBOKRGIEAFP-AAEBNHBESA-N. The full InChI is InChI=1S/C25H34N2O6/c1-6-16-13-27-11-10-25(33-15(2)28)22-19(8-7-9-21(22)31-4)26-23(25)20(27)12-17(16)18(14-30-3)24(29)32-5/h7-9,14,16-17,20,24,29H,6,10-13H2,1-5H3/b18-14+/t16-,17+,20+,24?,25+/m1/s1.
What are the key properties of [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate?
[(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate has a molecular weight of 458.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,7aS,12bS)-3-ethyl-2-[(E)-3-hydroxy-1,3-dimethoxyprop-1-en-2-yl]-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-yl] acetate is sourced from PubChem (CID 134510484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).