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Tetrahydroharmane

PubChem CID: 91522

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Compound Synonyms Tetrahydroharman, 2506-10-7, Methtryptoline, 1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, 525-40-6, Tetrahydroharmane, Eleagnine, dl-eleagnin, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline, 1,2,3,4-Tetrahydroharmane, Harman, 1,2,3,4-tetrahydro-, W6CLK26X7V, 1,2,3,4-Tetrahydroharman, 2,3,4,9-tetrahydro-1-methyl-1H-pyrido[3,4-b]indole, 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole, NSC 92525, NSC-92525, CHEMBL440524, (+/-)-TETRAHYDROHARMAN, (+/-)-TETRAHYDROHARMANE, 1-Methyl-1,2,3,4-tetrahydro-.beta.-carboline, DTXSID901027440, EINECS 219-711-4, 2,3,4,9-Tetrahydro-1-methyl-1H-pyrido(3,4-b)indole, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-, (+/-)-1-METHYL-1,2,3,4-TETRAHYDRO-.BETA.-CARBOLINE, 1-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOLE, 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-1-methyl-, tetrohydroharmane, DL-Tetrahydroharman, MFCD00046879, 1,3,4-Tetrahydroharman, 1,3,4-Tetrahydroharmane, UNII-W6CLK26X7V, Harman,2,3,4-tetrahydro-, NCIOpen2_001385, Oprea1_069935, Oprea1_717157, (.+/-.)-Tetrahydroharmane, SCHEMBL7018798, DTXCID40893276, NSC92525, 1-Methyltetrahydro-.beta.-carboline, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-, (+-)-, BDBM50132092, STK724371, .beta.-Carboline, 1-methyltetrahydro, AKOS000274320, AKOS016300451, FE65791, MS-3709, SB45840, CS-0249214, EU-0013732, NS00045881, 1-methyl-1,2,3,4-tetrahydro-beta-carboline, EN300-42800, 1-methyl-1,2,3,4-tetrahydro--beta-carboline, 1-Methyl-2,3,4,9-tetrahydro-1H-ss-carboline, G86684, SR-01000505230, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline #, Q7706553, SR-01000505230-1, F1983-0033, Z204323524, (+/-)-1-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-(8CI), 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-1-methyl-(8CI)(9CI), 219-711-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 27.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCCC12
Np Classifier Class Carboline alkaloids
Deep Smiles CCNCCcc6[nH]cc5cccc6
Heavy Atom Count 14.0
Classyfire Class Harmala alkaloids
Scaffold Graph Node Level C1CCC2C(C1)NC1CNCCC12
Isotope Atom Count 0.0
Molecular Complexity 216.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47898, n.a.
Iupac Name 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C12H14N2
Scaffold Graph Node Bond Level c1ccc2c3c([nH]c2c1)CNCC3
Prediction Swissadme 0.0
Inchi Key LPIJOZBIVDCQTE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3333333333333333
Logs -1.536
Rotatable Bond Count 0.0
Logd 1.832
Synonyms tetrahydroharman
Esol Class Soluble
Functional Groups CNC, c[nH]c
Compound Name Tetrahydroharmane
Prediction Hob Swissadme 0.0
Exact Mass 186.116
Formal Charge 0.0
Monoisotopic Mass 186.116
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 186.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.661213885714286
Inchi InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3
Smiles CC1C2=C(CCN1)C3=CC=CC=C3N2
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids

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