(9S)-N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID: 5317163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9S)-N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C31H41N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVONYJCXGKLAJK-LLNLXBAJSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.069 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.353 |
| Compound Name | (9S)-N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 563.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 563.311 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 563.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.867626482926832 |
| Inchi | InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,16-19,23-24,26,32,40H,7,10-11,13-15H2,1-5H3,(H,33,37)/t18?,19-,23?,24?,26?,30?,31?/m0/s1 |
| Smiles | CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6CNC7=CC=CC(=C67)C5=C4)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients