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(±)-J 113397

CAT: 0607-B7119-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7119-50Size:50 mg
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Description
NOP receptor antagonist
CAS Number
217461-40-0
Product Name Alternative
1-((3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl)-3-ethyl-1H-benzo[d]imidazol-2(3H)-one
Field of Research
GPCR G protein NOP Receptor
Purity
0.98
Form
White solid
Solubility
<19.98mg/ml in DMSO; <19.98mg/ml in ethanol
Smiles
CCN(C1=O)C2=CC=CC=C2N1[C@]3([H])CCN(C[C@@]3([H])CO)CC4CCCCCCC4
Molecular Formula
C24H37N3O2
Molecular Weight
399.57
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at RT.

Chemical Information

1-((3R,4R)-1-(Cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl)-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
CAS Number217461-40-0
PubChem CID5311194
IUPAC Name1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
Molecular FormulaC24H37N3O2
Molecular Weight399.6
XLogP4.6
Topological Polar Surface Area47
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity534
SMILES
CCN1C2=CC=CC=C2N(C1=O)[C@@H]3CCN(C[C@H]3CO)CC4CCCCCCC4
InChI
InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
InChIKey
MBGVUMXBUGIIBQ-LEWJYISDSA-N
Chemical Structure
2D Structure
2D structure of 1-((3R,4R)-1-(Cyclooctylmethyl)-3-(hydroxymethyl)-4-piperidinyl)-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
CAS: 217461-40-0
CID: 5311194
Formula: C24H37N3O2
MW: 399.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass399.28857743
Monoisotopic Mass399.28857743
Topological Polar Surface Area47 Ų
Heavy Atom Count29
Formal Charge0
Complexity534
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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