Gomaline
PubChem CID: 4485535
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| Compound Synonyms | Gomaline |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CCCCC1CCCCC1CCCCC(C2CCCCC2)CC1C |
| Np Classifier Class | Polyamines |
| Deep Smiles | CNCCCNC=O)CC8cccccc6)))))))))CCCCNCCCNCCC8=O)))cccccc6)))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Organonitrogen compounds |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)NCCCN1CCCCN1CCCNC(C2CCCCC2)CC1O |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-1-[4-(5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl)butyl]-4-phenyl-1,5-diazocan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42N4O2 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)NCCCN1CCCCN1CCCNC(c2ccccc2)CC1=O |
| Inchi Key | LNCIXDIFZNXBDP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gomaline |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | Gomaline |
| Exact Mass | 490.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.331 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 490.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3 |
| Smiles | CN1CCCN(C(=O)CC1C2=CC=CC=C2)CCCCN3CCCN(C(CC3=O)C4=CC=CC=C4)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788185042138