Basic information
- Standard SMILES
COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
PHYPLOQLEDJFDO-UHFFFAOYSA-N- Molecular formula
- C45H59N5O13
- Average molar mass
- 878 g/mol
Names & identifiers
- Preferred name
- 2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid citrate
- IUPAC
- 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
Names & synonyms
SCHEMBL7965022PHYPLOQLEDJFDO-UHFFFAOYSA-N2-[5-(2,6-Dimethoxyphenyl)-1-[4-[N-methyl-N-(3-dimethylaminopropyl)carbamoyl]-2-isopropylphenyl]-3-pyrazolylcarbonylamino]-2-adamantanecarboxylic acid citrate
Database identifiers
- PubChem CID
- 70240664
Properties
Computed structural properties
- Topological polar surface area
- 258 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,400
Related reactions
2 records
Compound notes
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