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Rolapitant hydrochloride hydrate

CAT: 0957-E4853-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E4853-5mgSize:5 mg
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CAS Number
914462-92-3
Synonyms
SCH619734 hydrochloride hydrate
Target
Neurokinin Receptor
Applications
Neuronal Signaling
Molecular Formula
C25H26F6N2O2.ClH.H2O
Additionnal Information
Rolapitant hydrochloride hydrate (SCH619734 hydrochloride hydrate) is a long-acting, extremely selective antagonist of the Nk-1 receptor antagonist (NK-1RA) with antiemetic activity. It significantly penetrates the central nervous system (CNS) and used clinically to prevent chemotherapy-induced nausea and vomiting (CINV) in cancer patients undergoing high and moderate emetogenic chemotherapy.

Chemical Information

Rolapitant Hydrochloride

Rolapitant hydrochloride hydrate is a hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant hydrochloride (anhydrous).

CAS Number914462-92-3
PubChem CID16203739
IUPAC Name(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;hydrate;hydrochloride
Molecular FormulaC25H29ClF6N2O3
Molecular Weight555.0
Topological Polar Surface Area51.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity731
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl
InChI
InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1
InChIKey
GZQWMYVDLCUBQX-WVZIYJGPSA-N
Chemical Structure
2D Structure
2D structure of Rolapitant Hydrochloride
CAS: 914462-92-3
CID: 16203739
Formula: C25H29ClF6N2O3
MW: 555.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass554.1770895
Monoisotopic Mass554.1770895
Topological Polar Surface Area51.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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