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Lobelanine

PubChem CID: 442647

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Compound Synonyms Lobelanine, 579-21-5, 2,2'-(1-Methyl-2,6-piperidinediyl)diacetophenon, UNII-4XWB84090T, 4XWB84090T, CHEBI:6508, CHEMBL331161, 2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone, Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-, AC1L9D5E, Lobelanin, cis-Lobelanin, Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis[1-phenyl-, cis-, 1-Methyl-2,6-bisphenacylpiperidine, MESO-LOBELANINE, LOBELANINE [MI], Compound TCFN00444, SureCN3448367, SCHEMBL3448367, 8,10-DIPHENYLLOBELIDIONE, DTXSID10206617, IDEMKXUAULKYJV-BGYRXZFFSA-N, 2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone, HY-N8505, AKOS040740429, DA-65040, MS-25080, CS-0145235, F82796, Q15426225, 2-[(2R,6S)-1-methyl-6-phenacyl-2-piperidyl]-1-phenyl-ethanone, ETHANONE, 2,2'-(1-METHYL-2,6-PIPERIDINEDIYL)BIS(1-PHENYL-, (2R,6S)-REL-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CCCC(CC(C)C2CCCCC2)C1)C1CCCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles CN[C@H]CCC[C@H]6CC=O)cccccc6))))))))))))CC=O)cccccc6
Heavy Atom Count 25.0
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 409.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q05941
Iupac Name 2-[(2S,6R)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C22H25NO2
Scaffold Graph Node Bond Level O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1
Prediction Swissadme 1.0
Inchi Key IDEMKXUAULKYJV-BGYRXZFFSA-N
Silicos It Class Poorly soluble
Fcsp3 0.3636363636363636
Logs -4.411
Rotatable Bond Count 6.0
Logd 3.27
Synonyms lobelanine
Esol Class Moderately soluble
Functional Groups CN(C)C, cC(C)=O
Compound Name Lobelanine
Prediction Hob Swissadme 0.0
Exact Mass 335.189
Formal Charge 0.0
Monoisotopic Mass 335.189
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 335.4
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 -4.323321
Inchi InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+
Smiles CN1[C@H](CCC[C@H]1CC(=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