2-(dimethylamino)-N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide
PubChem CID: 5856134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(dimethylamino)-N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H39N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDHCXPWIDHVEQN-HNENSFHCSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.323 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.565 |
| Compound Name | 2-(dimethylamino)-N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 593.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.3 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 593.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.40019541818182 |
| Inchi | InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18- |
| Smiles | CC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceanothus Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients