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

C29H34N2O5 — CID 122662567

IUPACmethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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(=Nc4ccc(-c5ccccc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C29H34N2O5/c1-5-18-16-31-14-13-29(33)25-23(12-11-20(26(25)35-3)19-9-7-6-8-10-19)30-27(29)24(31)15-21(18)22(17-34-2)28(32)36-4/h6-12,17-18,21,24,33H,5,13-16H2,1-4H3/b22-17+/t18-,21+,24+,29+/m1/s1
InChIKeyMXKGWRJPMUEOCU-FVHUTFJASA-N
MW490.60 g/mol
LogP4.46
Rot. Bonds6

About methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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-methoxy-9-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 122662567) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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-methoxy-9-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID122662567
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Namemethyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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(=Nc4ccc(-c5ccccc5)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C29H34N2O5/c1-5-18-16-31-14-13-29(33)25-23(12-11-20(26(25)35-3)19-9-7-6-8-10-19)30-27(29)24(31)15-21(18)22(17-34-2)28(32)36-4/h6-12,17-18,21,24,33H,5,13-16H2,1-4H3/b22-17+/t18-,21+,24+,29+/m1/s1
InChIKeyMXKGWRJPMUEOCU-FVHUTFJASA-N
XLogP4.46
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
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)-3-ethyl-7a-hydroxy-8-methoxy-9-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-methoxy-9-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-methoxy-9-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 122662567) is methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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-methoxy-9-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-methoxy-9-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(=Nc4ccc(-c5ccccc5)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-7a-hydroxy-8-methoxy-9-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is MXKGWRJPMUEOCU-FVHUTFJASA-N. The full InChI is InChI=1S/C29H34N2O5/c1-5-18-16-31-14-13-29(33)25-23(12-11-20(26(25)35-3)19-9-7-6-8-10-19)30-27(29)24(31)15-21(18)22(17-34-2)28(32)36-4/h6-12,17-18,21,24,33H,5,13-16H2,1-4H3/b22-17+/t18-,21+,24+,29+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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-methoxy-9-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 490.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-9-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 122662567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).