2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide
PubChem CID: 101421018
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CCCC(C)CC1)CC2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCNC=O)CNC=O)CNC)C))C))))COcccc/C=CNC%14=O)))))cc6)))))))CC)C))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCOC2CCC(CCNC(O)CN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H38N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 |
| Inchi Key | SHRVBKXXKGVCPY-SEYXRHQNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | nummularine k |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | 2-(dimethylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide |
| Exact Mass | 458.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 458.6 |
| 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/C25H38N4O4/c1-15(2)14-20-24(31)26-13-12-18-8-10-19(11-9-18)33-22(16(3)4)21(25(32)27-20)28-23(30)17(5)29(6)7/h8-13,15-17,20-22H,14H2,1-7H3,(H,26,31)(H,27,32)(H,28,30)/b13-12- |
| Smiles | CC(C)CC1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(C)N(C)C)C(C)C |
| 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 Nummularia (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Xylopyrus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042138