(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5-oxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID: 16219301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5-oxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H41N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQYYNHYNXWPSEG-JTKYEKAPSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.174 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.128 |
| Compound Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5-oxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 547.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.316 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 547.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.305440000000002 |
| Inchi | InChI=1S/C31H41N5O4/c1-17(2)25-16-35-11-7-10-26(35)31(39)36(25)29(38)30(40-31,18(3)4)33-28(37)20-12-22-21-8-6-9-23-27(21)19(14-32-23)13-24(22)34(5)15-20/h6,8-9,12,14,17-18,20,24-26,32,39H,7,10-11,13,15-16H2,1-5H3,(H,33,37)/t20-,24-,25-,26+,30-,31+/m1/s1 |
| Smiles | CC(C)[C@H]1CN2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=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