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Norlobelanine

PubChem CID: 12311086

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Compound Synonyms Norlobelanine, Isolobelanine, Norlobelanine [MI], Norlobelanine, cis-, 6035-31-0, 8,10-Diphenylnorlobelidione, UNII-93749AEP09, 2,2-(2,6-Piperidinediyl)bis(1-phenylethanone), 93749AEP09, cis-2,2''-(2,6-Piperidinediyl)bis(acetophenone), Ethanone, 2,2'-(2R,6S)-2,6-piperidinediylbis(1-phenyl-, rel-, 2-[(2S,6R)-6-phenacylpiperidin-2-yl]-1-phenylethanone, cis-Norlobelanin, SCHEMBL14208954, OMAMGHBETNHQJC-KDURUIRLSA-N, DTXSID201024245, Q27271568, 2-[(2R,6S)-6-phenacylpiperidin-2-yl]-1-phenylethanone, Cis-2,2'-(piperidine-2,6-diyl)bis(1-phenylethan-1-one), 2,2'-[(2R,6S)-Piperidine-2,6-diyl]bis(1-phenylethan-1-one)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles O=Ccccccc6))))))C[C@@H]CCC[C@@H]N6)CC=O)cccccc6
Heavy Atom Count 24.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(CC1CCCC(CC(O)C2CCCCC2)N1)C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 384.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name 2-[(2R,6S)-6-phenacylpiperidin-2-yl]-1-phenylethanone
Nih Violation False
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 3.4
Is Pains False
Gsk 4 400 Rule False
Molecular Formula C21H23NO2
Scaffold Graph Node Bond Level O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1
Prediction Swissadme 1.0
Inchi Key OMAMGHBETNHQJC-KDURUIRLSA-N
Silicos It Class Poorly soluble
Fcsp3 0.3333333333333333
Logs -4.312
Rotatable Bond Count 6.0
Logd 3.512
Synonyms norlobelanine
Esol Class Soluble
Functional Groups CNC, cC(C)=O
Compound Name Norlobelanine
Prediction Hob Swissadme 1.0
Exact Mass 321.173
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 321.173
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 321.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.9550536
Inchi InChI=1S/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19+
Smiles C1C[C@@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids