methyl (1S,11S,17R,18S)-18-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 14706138
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 |
| Np Classifier Class | Aspidosperma type, Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)C=CNcc[C@@]5[C@H][C@H][C@@H]9CCN6CC9))))))[C@@H]O)C)))))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,11S,17R,18S)-18-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCC1CC23 |
| Inchi Key | ZRLPIWDSOJCSDR-ADQWLHOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lagunamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cNC(C)=C(C)C(=O)OC |
| Compound Name | methyl (1S,11S,17R,18S)-18-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O3/c1-11(23)15-12-7-9-22-10-8-20(18(15)22)13-5-3-4-6-14(13)21-17(20)16(12)19(24)25-2/h3-6,11-12,15,18,21,23H,7-10H2,1-2H3/t11-,12-,15-,18+,20+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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