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(S)-Laudanosine

PubChem CID: 73397

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Compound Synonyms (S)-Laudanosine, 2688-77-9, (+)-Laudanosine, N-Methyltetrahydropapaverine, NSC 35045, EINECS 220-253-2, DA7R5WVN48, CHEBI:6389, (1S)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinoline, (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline, (S)-(+)-Laudanosine, AC1L2JSD, UNII-DA7R5WVN48, NSC-35045, LAUDANOSINE [MI], SureCN466528, SCHEMBL466528, CHEMBL519894, DTXSID30878577, TNP00224, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinoline, AKOS030494377, FL24858, HY-122489A, NCGC00016593-01, NCGC00017301-01, NCGC00017301-03, CAS-1699-51-0, C09558, AE-508/25006691, EN300-20054169, Q408074, (1S)-1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYLISOQUINOLINE, (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCCC3CCCCC32)CC1
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COcccccc6OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC
Heavy Atom Count 26.0
Classyfire Class Isoquinolines and derivatives
Scaffold Graph Node Level C1CCC(CC2NCCC3CCCCC32)CC1
Classyfire Subclass Benzylisoquinolines
Isotope Atom Count 0.0
Molecular Complexity 434.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P02545, P10635, Q92830, O94782
Iupac Name (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT483, NPT110
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C21H27NO4
Scaffold Graph Node Bond Level c1ccc(CC2NCCc3ccccc32)cc1
Prediction Swissadme 1.0
Inchi Key KGPAYJZAMGEDIQ-KRWDZBQOSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4285714285714285
Logs -2.97
Rotatable Bond Count 6.0
Logd 3.089
Synonyms (+)laudanosine
Esol Class Moderately soluble
Functional Groups CN(C)C, cOC
Compound Name (S)-Laudanosine
Prediction Hob Swissadme 1.0
Exact Mass 357.194
Formal Charge 0.0
Monoisotopic Mass 357.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 357.4
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 -4.313828461538462
Inchi InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1
Smiles CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids