PD 168568 dihydrochloride

CAT: 0127-BUP11590-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11590-01Size:5 mg

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CAS Number

1782532-06-2

Synonyms

PD 168568 (dihydrochloride)

Purity

=98%

Smiles

O=C1NC(CCN2CCN(CC2)C3=CC=C(C)C(C)=C3)C4=C1C=CC=C4.Cl.Cl

Chemical Information

PD 168568 Dihydrochloride

CAS Number	1782532-06-2
PubChem CID	56972231
IUPAC Name	3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one;dihydrochloride
Molecular Formula	C22H29Cl2N3O
Molecular Weight	422.4
Topological Polar Surface Area	35.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	488

SMILES

CC1=C(C=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4C(=O)N3)C.Cl.Cl

InChI

InChI=1S/C22H27N3O.2ClH/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21;;/h3-8,15,21H,9-14H2,1-2H3,(H,23,26);2*1H

InChIKey

RMNWLEGGYCVHFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1782532-06-2

CID: 56972231

Formula: C22H29Cl2N3O

MW: 422.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	422.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	421.1687679
Monoisotopic Mass	421.1687679
Topological Polar Surface Area	35.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
BUP21812-01	PD 168368
BUP07631-01	PD-1/PD-L1-IN-9
BUP23735-01	PD-1/PD-L1-IN-NP19
BUP07657-01	PD-1/PD-L1-IN-10
OR1013406-01	Formamidine disulfide dihydrochloride Disulfide Dihydrochloride
BUP06413-01	PD 169316
BUP06376-01	PD 151746
BUP05981-01	PD-166866
BUP04194-01	PD 90780
BUP20388-01	PD 404182

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