Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Basic information
- CAS
308123-60-6- Standard SMILES
COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)C13- InChIKey
DTJQBBHYRQYDEG-YHIIEBRDSA-N- Molecular formula
- C22H28N2O3
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.20999276
Names & identifiers
- Preferred name
- Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
- IUPAC
- methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
- English name
- 18-methoxycoronaridine
- Molecular formula
- C22H28N2O3
- Molecular weight
- 368.48
Names & synonyms
Methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylateSCHEMBL21359469BDBM50129749Q200107Methyl (5xi)-21-methoxy-6xi-ibogamine-18-carboxylate18MC18 MC18-MC18-methoxycoronaridine(-)-18-MethoxycoronaridineIbogamine-18-carboxylic acid, 21-methoxy-, methyl ester
Database identifiers
- CAS
308123-60-6- PubChem CID
- 10248465
- DTXSID
DTXSID40437331
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Boiling point
- 510.1 · 510.1±50.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 16.59 · 16.59±0.60(Predicted)
- FDA UNII
- 8 NQX91Z8 · KX8NQX91Z8
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Compound notes
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