Ciladopa
Basic information
- CAS
80109-27-9- Standard SMILES
COc1ccc([C@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC- InChIKey
SGEKLKJQLHJVDK-LJQANCHMSA-N- Molecular formula
- C21H26N2O4
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.18925731
Overview
Ciladopa is a small molecule drug. Ciladopa has a monoisotopic molecular weight of 370.19 Da.
Names & identifiers
- Preferred name
- Ciladopa
- IUPAC
- 2-[4-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
- English name
- Ciladopa
- Molecular formula
- C21H26N2O4
- Molecular weight
- 370.44
Names & synonyms
Ciladopa80109-27-9CiladopumAY-27110 FREE BASED09L486R3J2,4,6-Cycloheptatrien-1-one, 2-(4-(2-(3,4-dimethoxyphenyl)-2-hydroxyethyl)-1-piperazinyl)-, (S)-2-(4-(2-(3,4-dimethoxyphenyl)-2-hydroxyethyl)-1-piperazinyl)-2,4,6-cycloheptatrien-1-oneRefChem:126126Ciladopum [Latin]Ciladopa [INN:BAN]UNII-D09L486R3JCILADOPA [INN]
Show more names
Ciladopa (free base)2-[4-[(S)-2-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]-2,4,6-cycloheptatrien-1-one2,4,6-Cycloheptatrien-1-one, 2-[4-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-piperazinyl]-
2-[4-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-oneorb1740804SCHEMBL1404233CHEMBL2110793DTXSID101024642BDBM50452267T68676Q5119928
Database identifiers
- CAS
80109-27-9- PubChem CID
- 133371
- DTXSID
DTXSID101024642- ChEMBL
CHEMBL2110793- UNII
- D09L486R3J
- Nikkaji
- J25.811C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 593
Physicochemical properties
- Melting point
- 122 · 122-124 °C(Solv: chloroform (67-66-3); hexane (110-54-3))
- Boiling point
- 571.6 · 571.6±50.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- pka
- 13.97 · 13.97±0.20(Predicted)
- FDA UNII
- 9 L486R3J · D09L486R3J
Chemistry & industry
Applications
UsesAntiparkinsonian; dopaminergic agent.
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Related reactions
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Compound notes
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