(13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
PubChem CID: 102151885
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CC4CCCCC4C3)C2C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | COcccccc6/C=CNC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC)C))Ccccc[nH]5)cccc6 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCCC(C2)OC2CCN(C(O)CCC3CC4CCCCC4N3)C2C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H39N5O5 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2cccc(c2)OC2CCN(C(=O)CCc3cc4ccccc4[nH]3)C2C(=O)NC1Cc1ccccc1 |
| Inchi Key | WEFMVTTVBXAYDD-ICFOKQHNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | rugosanine b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=C/NC(C)=O, cOC, c[nH]c |
| Compound Name | (13Z)-10-benzyl-6-[2-(dimethylamino)-3-(1H-indol-2-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione |
| Exact Mass | 621.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 621.295 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 621.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15- |
| Smiles | CN(C)C(CC1=CC2=CC=CC=C2N1)C(=O)N3CCC4C3C(=O)NC(C(=O)N/C=C\C5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Rugosa (Plant) Rel Props:Reference:ISBN:9788185042138