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BRD0418

CAT: 0013-GTR19195302-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195302-01Size:1 mg
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Description
BRD0418
CAS Number
1565827-99-7
Product Name Alternative
TRIB1, BRD0418, BRD-0418, BRD 0418
Field of Research
Neuroscience
Purity
99.57% (May vary between batches)
Solubility
DMSO:55 mg/mL (112.57 mM)
Smiles
C (O) [C@H]1[C@]2 ([C@] (C=3C (O2) =CC=C (N (C) C) C3) (C[C@@H] (CC (NCC4=CC=C (OC5=CC=CC=C5) C=C4) =O) O1) [H]) [H]
Molecular Formula
C29H32N2O5
Molecular Weight
488.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide

2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide is an aromatic ether.

CAS Number1565827-99-7
PubChem CID54646219
IUPAC Name2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
Molecular FormulaC29H32N2O5
Molecular Weight488.6
XLogP3.6
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity706
SMILES
CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27-,29+/m0/s1
InChIKey
MRJCPWMBHXTRFB-HGAMEBRSSA-N
Chemical Structure
2D Structure
2D structure of 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide
CAS: 1565827-99-7
CID: 54646219
Formula: C29H32N2O5
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass488.23112213
Monoisotopic Mass488.23112213
Topological Polar Surface Area80.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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