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Nutlin-3

CAT: 0127-BUP12978-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12978-05Size:100 mg
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CAS Number
548472-68-0
Synonyms
Nutlin3
Purity
=98%
Smiles
COc1ccc(C2=NC(C(N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1

Chemical Information

Nutlin 3

4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone is a stilbenoid.

CAS Number548472-68-0
PubChem CID11433190
IUPAC Name4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
Molecular FormulaC30H30Cl2N4O4
Molecular Weight581.5
XLogP5.2
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity919
SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
InChIKey
BDUHCSBCVGXTJM-WUFINQPMSA-N
Chemical Structure
2D Structure
2D structure of Nutlin 3
CAS: 548472-68-0
CID: 11433190
Formula: C30H30Cl2N4O4
MW: 581.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass580.1644108
Monoisotopic Mass580.1644108
Topological Polar Surface Area83.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity919
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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