a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9CI
PubChem CID: 5316543
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| Compound Synonyms | a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9CI |
|---|---|
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Description | Alkaloid from the root bark of Ceanothus americanus (New Jersey tea). Adouetine Y is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 5.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C34H40N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVFKEVFAPIUOAI-MRCUWXFGSA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -3.944 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.174 |
| Synonyms | a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9CI, a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci, a-(dimethylamino)-N-[7-(1-Methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci, N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate |
| Compound Name | a-(Dimethylamino)-N-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9CI |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.305 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.287994457142858 |
| Inchi | InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20- |
| Smiles | CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Americana (Plant) Rel Props:Source_db:cmaup_ingredients