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

C22H26N2O4 — CID 167053430

IUPACmethyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESC=C[C@H]1CN2CC[C@@]3(O)C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(26)17-7-5-6-8-18(17)23-20(22)19(24)11-15(14)16(13-27-2)21(25)28-3/h4-8,13-15,19,26H,1,9-12H2,2-3H3/b16-13+/t14-,15-,19-,22-/m0/s1
InChIKeyAWIMFNRKWCFEBE-VKCGGMIFSA-N
MW382.46 g/mol
LogP2.56
Rot. Bonds4

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

methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (PubChem CID 167053430) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-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,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
PubChem CID167053430
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
SMILESC=C[C@H]1CN2CC[C@@]3(O)C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(26)17-7-5-6-8-18(17)23-20(22)19(24)11-15(14)16(13-27-2)21(25)28-3/h4-8,13-15,19,26H,1,9-12H2,2-3H3/b16-13+/t14-,15-,19-,22-/m0/s1
InChIKeyAWIMFNRKWCFEBE-VKCGGMIFSA-N
XLogP2.56
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-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,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-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,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate (CID 167053430) is methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-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,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-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,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is C=C[C@H]1CN2CC[C@@]3(O)C(=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is AWIMFNRKWCFEBE-VKCGGMIFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(26)17-7-5-6-8-18(17)23-20(22)19(24)11-15(14)16(13-27-2)21(25)28-3/h4-8,13-15,19,26H,1,9-12H2,2-3H3/b16-13+/t14-,15-,19-,22-/m0/s1.
What are the key properties of methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3R,7aS,12bS)-3-ethenyl-7a-hydroxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 167053430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).