Basic information
- CAS
167261-60-1- Standard SMILES
COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl- InChIKey
DAYXLOOGUORCMH-WAQYZQTGSA-N- Molecular formula
- C34H40Cl3N3O5
- Average molar mass
- 677.1 g/mol
- Monoisotopic mass
- 675.203354
Overview
structure given in first source
Names & identifiers
- Preferred name
- Mdl 105212A
- IUPAC
- 1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
- English name
- 4-Piperidinecarboxamide, 1-(2-((3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-tr imethoxybenzoyl)-3-pyrrolidinyl)ethyl)-4-phenyl-, monohydrochloride
- Molecular weight
- 0
Names & synonyms
167261-60-1MDL 105212AMDL-105212ARefChem:156120MDL 105,212AMDL-105,212ACHEMBL539021(R)-1-(2-(3-(3,4-Dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl)ethyl)-4-phenylpiperidine-4-carboxamide hydrochlorideorb1739185SCHEMBL15798575SCHEMBL29404822DTXSID20937304
Show more names
MDL-105212A HCl4-Piperidinecarboxamide, 1-(2-((3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-tr imethoxybenzoyl)-3-pyrrolidinyl)ethyl)-4-phenyl-, monohydrochloride
4-Piperidinecarboxamide, 1-(2-((3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)-3-pyrrolidinyl)ethyl)-4-phenyl-, monohydrochloride1-{2-[(3R)-3-(3,4-Dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl}-4-phenylpiperidine-4-carboximidic acid--hydrogen chloride (1/1)1-{2-[3-(3,4-Dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl}-4-phenylpiperidine-4-carboximidic acid--hydrogen chloride (1/1)
Database identifiers
- CAS
167261-60-1
Properties
Computed structural properties
- Topological polar surface area
- 94.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 961
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS.
Applications
DescriptionMDL-105212A HCl is a nonpeptide NK-1 and NK-2 receptor antagonist.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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