(7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
PubChem CID: 5458904
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| Compound Synonyms | Caesalpinine A, NSC378247 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(CCCCCC(C3CCCCC3)C1)C(C)C2CC1CCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | O=CNC[C@H]CNC=O)[C@H]5[C@@H]cccccc6))))))O))))CCCCN[C@H]C%13)cccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)NCCCCN2CC(CN1)C(CC1CCCCC1)C2O |
| Classyfire Subclass | Hybrid peptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H31N3O3 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)NCCCCN2CC(CN1)C(Cc1ccccc1)C2=O |
| Inchi Key | SHBCCFGHZDXOET-XWVZOOPGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | caesalpinine a |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CNC(C)=O, CO |
| Compound Name | (7R,12S,13R)-13-[(S)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione |
| Exact Mass | 421.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.237 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 421.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21+,23+,24+/m0/s1 |
| Smiles | C1CCN2C[C@H](CNC(=O)C[C@@H](NC1)C3=CC=CC=C3)[C@@H](C2=O)[C@@H](C4=CC=CC=C4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference:ISBN:9788185042114