N-(4-aminophenethyl)spiroperidol
PubChem CID: 125085
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| Compound Synonyms | N-(p-Aminophenethyl)spiperone, 93801-18-4, N-(4-Aminophenethyl)spiroperidol, NAPES, 3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, N-(4-Aminophenethyl)spiperone, DTXSID70239663, N-(p-Aminophenethyl)spiroperidol, 1,3,8-Triazaspiro(4.5)decan-4-one, 3-(2-(4-aminophenyl)ethyl)-8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl-, (5Z,11alpha,13E,15R)-, NAPS, DTXCID20162154, CHEBI:125669, Flurbiprofen Acyl-?-D-glucuronide, BRD-K91862102-001-01-3, Q27216279 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2(CC1)C(C)C(CCC1CCCCC1)CC2C1CCCCC1)C1CCCCC1 |
| Deep Smiles | Ncccccc6))CCNCNCC5=O))CCNCC6))CCCC=O)cccccc6))F)))))))))))))cccccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCCN1CCC2(CC1)C(O)N(CCC1CCCCC1)CN2C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H35FN4O2 |
| Scaffold Graph Node Bond Level | O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccccc1)CN2c1ccccc1)c1ccccc1 |
| Inchi Key | OFOJSVPHSJPGKK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | n-acylphosphatidylethanolamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC(C)=O, cF, cN, cN1CC(=O)N(C)C1 |
| Compound Name | N-(4-aminophenethyl)spiroperidol |
| Exact Mass | 514.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.274 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 514.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2 |
| Smiles | C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N)CCCC(=O)C5=CC=C(C=C5)F |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5810083