2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID: 5315762
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C(C)CCC2CCCCC2)CCCCCC(C2CCCCC2)C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | O=CNCCCNCCCCNCC%13)cccccc6))))))))))))C=O)/C=Ccccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)NCCCCN(C(O)CCC2CCCCC2)CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31N3O2 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)NCCCCN(C(=O)C=Cc2ccccc2)CCCN1 |
| Inchi Key | OROFOUPCOTVAJQ-PFONDFGASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | celallocinnine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, CNC(C)=O, c/C=CC(=O)N(C)C |
| Compound Name | 2-phenyl-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one |
| Exact Mass | 405.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.242 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 405.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14- |
| Smiles | C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)/C=C\C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference:ISBN:9788172363178