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SNAP 5089

CAT: 0607-B7040-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7040-10Size:10 mg
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Description
α1A-adrenoceptor antagonist
CAS Number
157066-76-7
Product Name Alternative
(Z)-N-(3-(4,4-diphenylpiperidin-1-yl)propyl)-5-(methoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbimidic acid
Field of Research
GPCR G protein Adrenergic Receptor
Form
Yellow solid
Solubility
<64.52mg/ml in DMSO; <64.52mg/ml in ethanol
Smiles
CC(N1)=C(/C(O)=N/CCCN2CCC(C3=CC=CC=C3)(C4=CC=CC=C4)CC2)C(C(C(OC)=O)=C1C)C5=CC=C(N(=O)=O)C=C5.Cl
Molecular Formula
C36H40N4O5·HCl
Molecular Weight
645.19
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride
CAS Number157066-76-7
PubChem CID56972175
IUPAC Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
Molecular FormulaC36H41ClN4O5
Molecular Weight645.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5.Cl
InChI
InChI=1S/C36H40N4O5.ClH/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29;/h4-9,11-18,33,38H,10,19-24H2,1-3H3,(H,37,41);1H
InChIKey
MXELDPKESKXREN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[[[3-(4,4-Diphenyl-1-piperidinyl)propyl]amino]carbonyl]-1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3-pyridinecarboxylic acid methyl ester hydrochloride
CAS: 157066-76-7
CID: 56972175
Formula: C36H41ClN4O5
MW: 645.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass644.2765481
Monoisotopic Mass644.2765481
Topological Polar Surface Area116 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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