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ML 334

CAT: 0926-HHC50066-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HHC50066-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1432500-66-7
Smiles
C1CC[C@@H] ([C@@H] (C1) C (=O) N2CCC3=CC=CC=C3[C@H]2CN4C (=O) C5=CC=CC=C5C4=O) C (=O) O
Molecular Formula
C26H26N2O5
Molecular Weight
446.5 g/mol
Controlled
No

Chemical Information

(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid

(1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid is a member of phthalimides.

CAS Number1432500-66-7
PubChem CID56840728
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
Molecular FormulaC26H26N2O5
Molecular Weight446.5
XLogP3
Topological Polar Surface Area95
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity789
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O
InChI
InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
InChIKey
LNENLABLFGGAFF-BHIFYINESA-N
Chemical Structure
2D Structure
2D structure of (1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CAS: 1432500-66-7
CID: 56840728
Formula: C26H26N2O5
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass446.18417193
Monoisotopic Mass446.18417193
Topological Polar Surface Area95 Ų
Heavy Atom Count33
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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