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RP 67580

CAT: 0607-B6810-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6810-50Size:50 mg
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Description
tachykinin NK1 receptor antagonist
CAS Number
135911-02-3
Product Name Alternative
(3aR,7aR)-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenylhexahydro-1H-isoindol-4(2H)-one
Field of Research
Neuroscience Substance P NK1 Receptor
Purity
0.98
Form
Pale yellow solid
Solubility
<43.86mg/ml in ethanol; <21.93mg/ml in DMSO
Smiles
O=C1[C@@H]2[C@@H](CN(C(CC3=CC=CC=C3OC)=N)C2)C(C4=CC=CC=C4)(C5=CC=CC=C5)CC1
Molecular Formula
C29H30N2O2
Molecular Weight
438.57
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol-4-one

structure given in first source; RP 68651 is the inactive (3aS,7aS)-isomer; substance P antagonist

CAS Number135911-02-3
PubChem CID107686
IUPAC Name(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Molecular FormulaC29H30N2O2
Molecular Weight438.6
XLogP4.7
Topological Polar Surface Area53.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity676
SMILES
COC1=CC=CC=C1CC(=N)N2C[C@H]3[C@@H](C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChIKey
VWBOQFANCXZMAU-LOSJGSFVSA-N
Chemical Structure
2D Structure
2D structure of (3aR,7aR)-Octahydro-2-(1-imino-2-(2-methoxyphenyl)ethyl)-7,7-diphenyl-4H-isoindol-4-one
CAS: 135911-02-3
CID: 107686
Formula: C29H30N2O2
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass438.230728204
Monoisotopic Mass438.230728204
Topological Polar Surface Area53.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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