dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate
PubChem CID: 10101080
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| Compound Synonyms | CHEMBL455539, dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2C3CCCCC3CC2C2CCCC3C(CCC4CCCCC4)C4CCCCC4C23)CC1 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CCCCCCNC6)CCccccccc6[nH]c9[C@]CC[C@H]cn6cccccc6c9CCNCCCCC6)CC))))))))))))))))))C=O)OC))))))C=O)OC |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCN(CCC2C3CCCCC3NC2C2CCCC3C(CCN4CCCCC4)C4CCCCC4N32)CC1 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H56N4O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(CCN3CCCCC3)c(C3CCCc4c(CCN5CCCCC5)c5ccccc5n43)[nH]c2c1 |
| Inchi Key | HWBGBIQGALATDY-OIVLGYHJSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | tetrahydrosecamine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC(C)=O, c[nH]c, cn(c)C |
| Compound Name | dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-[3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl]-8,9-dihydro-7H-pyrido[1,2-a]indole-6,9-dicarboxylate |
| Exact Mass | 680.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.43 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 680.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H56N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,15-18,29-30,35,43H,5-6,11-14,19-28H2,1-4H3/t29?,30?,35-,42-/m1/s1 |
| Smiles | CCC1CCCN(C1)CCC2=C(NC3=CC=CC=C32)[C@]4(CC[C@H](C5=C(C6=CC=CC=C6N54)CCN7CCCC(C7)CC)C(=O)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
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