Pipercyclobutanamide B
PubChem CID: 15508395
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| Compound Synonyms | Pipercyclobutanamide B, (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one, (Z)-3-((1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-((1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl)-3-(piperidine-1-carbonyl)cyclobutyl)-1-piperidin-1-ylprop-2-en-1-one, CHEBI:191772, (2Z)-3-(2-(1,3-Benzodioxol-5-yl)-4-((1E,3E)-4-(1,3-benzodioxol-5-yl)-1,3-butadien-1-yl)-3-(1-piperidinylcarbonyl)cyclobutyl)-1-(1-piperidinyl)-2-propen-1-one |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C36H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFSZYBIYCZLMMS-FYHGELSASA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.485 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.22 |
| Compound Name | Pipercyclobutanamide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.289 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.6566069818181814 |
| Inchi | InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/s1 |
| Smiles | C1CCN(CC1)C(=O)/C=C\[C@@H]2[C@H]([C@@H]([C@H]2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)/C=C/C=C/C6=CC7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients