(3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol-4-one
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Basic information
- CAS
135911-02-3- Standard SMILES
COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1- InChIKey
VWBOQFANCXZMAU-LOSJGSFVSA-N- Molecular formula
- C29H30N2O2
- Average molar mass
- 438.6 g/mol
- Monoisotopic mass
- 438.2307282
Overview
structure given in first source; RP 68651 is the inactive (3aS,7aS)-isomer; substance P antagonist
Names & identifiers
- Preferred name
- (3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol-4-one
- IUPAC
- (3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
- English name
- (3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE
- Molecular formula
- C29H30N2O2
- Molecular weight
- 438.56
Names & synonyms
135911-02-3RP-6758049U9M41BGY4H-Isoindol-4-one, octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-, (3aR,7aR)-7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one4H-Isoindol-4-one, octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-, (3aR-cis)-(3AR,7AR)-OCTAHYDRO-2-[1-IMINO-2-(2-METHOXYPHENYL)ETHYL]-7,7-DIPHENYL-4H-ISOINDOL-4-ONE(3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol-4-oneRefChem:905963RP 67580RP67580(3aR,7aR)-2-(1-Imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenylhexahydro-1H-isoindol-4(2H)-one
Show more names
Rp 68651(3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol
CHEMBL131171(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-di(phenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-oneTocris-1635UNII-49U9M41BGYVWBOQFANCXZMAU-LOSJGSFVSA-NGTPL3522orb1704146
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 676
Physicochemical properties
- storage temp.
- 4 °C · Store at +4°C
- solubility
- 100 mM · Soluble to 100 mM in ethanol and to 50 mM in DMSO
- form
- Powder
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 49 U9M41BGY · 49U9M41BGY
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS.
Applications
UsesRP 67580 is a neurokinin-1 receptor (NK1) antagonist.
Related reactions
3 records
Compound notes
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