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SMYD3-IN-1

CAT: 0607-BA4858-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4858-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2095160-79-3
Form
A solid
Molecular Formula
C28H31ClN4O3
Molecular Weight
507.02
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Smyd3-IN-1
CAS Number2095160-79-3
PubChem CID138911344
IUPAC Namepropyl (2R)-4-[2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
Molecular FormulaC28H31ClN4O3
Molecular Weight507.0
XLogP4.1
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity800
SMILES
CCCOC(=O)N1CCN(C[C@H]1C)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C4=CC=C(C=C4)C5(CC5)N)Cl
InChI
InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
InChIKey
ROAYRCZOBGZZPK-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Smyd3-IN-1
CAS: 2095160-79-3
CID: 138911344
Formula: C28H31ClN4O3
MW: 507.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.0
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass506.2084686
Monoisotopic Mass506.2084686
Topological Polar Surface Area88.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity800
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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