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(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-one structure

CAS No:
135911-02-3
Formula:
C29H30N2O2
Chemical Name:
(3aR,7aR)-Octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-4H-isoindol-4-one
Synonyms:
4H-Isoindol-4-one,octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-,(3aR,7aR)-;4H-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;RP 67580

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

Molecular Weight：

438.56

Exact Mass：

438.56

UNII：

49U9M41BGY

Characteristics

PSA：

53.4

XLogP3：

5.14980

Appearance：

White Solid

Density：

1.17 g/cm3

Melting Point：

195-188ºC

Boiling Point：

588.5ºC at 760 mmHg

Flash Point：

309.7ºC

Refractive Index：

1.626

Storage Conditions：

Store at +4°C

Vapor Pressure：

7.89E-14mmHg at 25°C

Drug Information

MeSH：

Compounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS. (See all compounds classified as Neurokinin-1 Receptor Antagonists.)

MeSH Entry Terms：

7,7-diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one

(3aR,7aR)-Octahydro-2-[1-imino-2-(2-methoxyphenyl)ethyl]-7,7-diphenyl-4H-isoindol-4-one Use and Manufacturing

Potent and selective tachykinin NK 1 receptor antagonist (K i values are 2.9 nM and > 10 μ M for rat NK 1 , and rat NK 2 and NK 3 receptors respectively). Displays higher affinity at rat and mouse than human receptors. Antinociceptive in vivo , possibly partly via inhibition of calcium channels.

Computed Properties

Molecular Weight:438.6
XLogP3:4.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:438.230728204
Monoisotopic Mass:438.230728204
Topological Polar Surface Area:53.4
Heavy Atom Count:33
Complexity:676
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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

Basic Attributes
Characteristics
Drug Information
Use and Manufacturing
Computed Properties

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

SDS

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