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

C28H32N2O4 — CID 166634240

IUPACmethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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(=Nc4cccc(-c5ccccc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C28H32N2O4/c1-4-18-16-30-14-13-28(32)25-20(19-9-6-5-7-10-19)11-8-12-23(25)29-26(28)24(30)15-21(18)22(17-33-2)27(31)34-3/h5-12,17-18,21,24,32H,4,13-16H2,1-3H3/b22-17+/t18-,21+,24+,28+/m1/s1
InChIKeyJHHVJJUFEBUGJS-RHLYTPARSA-N
MW460.57 g/mol
LogP4.45
Rot. Bonds5

About methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 166634240) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID166634240
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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(=Nc4cccc(-c5ccccc5)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C28H32N2O4/c1-4-18-16-30-14-13-28(32)25-20(19-9-6-5-7-10-19)11-8-12-23(25)29-26(28)24(30)15-21(18)22(17-33-2)27(31)34-3/h5-12,17-18,21,24,32H,4,13-16H2,1-3H3/b22-17+/t18-,21+,24+,28+/m1/s1
InChIKeyJHHVJJUFEBUGJS-RHLYTPARSA-N
XLogP4.45
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 166634240) is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-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(=Nc4cccc(-c5ccccc5)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-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is JHHVJJUFEBUGJS-RHLYTPARSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-18-16-30-14-13-28(32)25-20(19-9-6-5-7-10-19)11-8-12-23(25)29-26(28)24(30)15-21(18)22(17-33-2)27(31)34-3/h5-12,17-18,21,24,32H,4,13-16H2,1-3H3/b22-17+/t18-,21+,24+,28+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-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-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 460.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 166634240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).