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

C23H30N2O5 — CID 89115474

IUPAC[(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O
InChIInChI=1S/C23H30N2O5/c1-4-15-11-25-9-8-23(27)21-18(6-5-7-20(21)29-3)24-22(23)19(25)10-17(15)16(12-28-2)13-30-14-26/h5-7,12,14-15,17,19,27H,4,8-11,13H2,1-3H3/b16-12-/t15-,17+,19+,23+/m1/s1
InChIKeyQXPQSMAYLIGUNY-BLSAYXSKSA-N
MW414.50 g/mol
LogP2.79
Rot. Bonds7

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

[(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (PubChem CID 89115474) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.

Molecular Properties

Compound Name[(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
PubChem CID89115474
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
SMILESCC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O
InChIInChI=1S/C23H30N2O5/c1-4-15-11-25-9-8-23(27)21-18(6-5-7-20(21)29-3)24-22(23)19(25)10-17(15)16(12-28-2)13-30-14-26/h5-7,12,14-15,17,19,27H,4,8-11,13H2,1-3H3/b16-12-/t15-,17+,19+,23+/m1/s1
InChIKeyQXPQSMAYLIGUNY-BLSAYXSKSA-N
XLogP2.79
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(E)-2-[(2S,3S,7aS,12bS)-9-chloro-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
CID 89115489
[2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-9-(hydroxymethyl)-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate
CID 123720508
(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-7a-ol
CID 159409764
methyl (Z)-2-(3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 134610750
methyl 2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171034939
methyl (Z)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 15764978
methyl (Z)-2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 130473898
methyl (E)-2-[(3R,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 154672889
methyl (E)-2-[(11S)-6-ethyl-11-hydroxy-13-methoxy-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(18),12(17),13,15-tetraen-5-yl]-3-methoxyprop-2-enoate
CID 145374798
methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389233
(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-8-methoxy-7a-propanoyloxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
CID 174188612
[(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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The IUPAC name of [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate (CID 89115474) is [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate.
What is the SMILES notation for [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The canonical SMILES for [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)COC=O.
What is the InChIKey of [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
The InChIKey is QXPQSMAYLIGUNY-BLSAYXSKSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-4-15-11-25-9-8-23(27)21-18(6-5-7-20(21)29-3)24-22(23)19(25)10-17(15)16(12-28-2)13-30-14-26/h5-7,12,14-15,17,19,27H,4,8-11,13H2,1-3H3/b16-12-/t15-,17+,19+,23+/m1/s1.
What are the key properties of [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate?
[(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate has a molecular weight of 414.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enyl] formate is sourced from PubChem (CID 89115474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).