Isoborreverine
PubChem CID: 432920
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| Compound Synonyms | Isoborreverine, FBZQUXDSJCSNQP-UHFFFAOYSA-N, N-Methyl-2-(2-(7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6a,7,8,10a-tetrahydro-6H-isoindolo[2,1-a]indol-6-yl)-1H-indol-3-yl)ethanamine # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3C4CCCCC4C4CC5CCCCC5C43)CC2C1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CNCCccccccc6[nH]c9Cncccccc6cc9CC%12CC)C)CC=C6)C)))))))CCNC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NC(C3C4CCCCC4C4CC5CCCCC5N43)CC2C1 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-methyl-2-[2-[7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]ethanamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40N4 |
| Scaffold Graph Node Bond Level | C1=CC2c3cc4ccccc4n3C(c3cc4ccccc4[nH]3)C2CC1 |
| Inchi Key | FBZQUXDSJCSNQP-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isoborreverine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CNC, c[nH]c, cn(c)C |
| Compound Name | Isoborreverine |
| Exact Mass | 480.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.325 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 480.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3 |
| Smiles | CC1=CC2C(C(N3C2=C(C4=CC=CC=C43)CCNC)C5=C(C6=CC=CC=C6N5)CCNC)C(C1)(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
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