| CAS Number | 1614255-34-3 |
| Catalog Number | AG00AQLU(AGN-PC-0WH2W0) |
| Chemical Name | 3-[3-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)propyl] Domperidone(Domperidone Impurity D) (>90%) |
| IUPAC Name | 5-chloro-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-1-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]benzimidazol-2-one |
| InChI | InChI=1S/C32H34ClN7O3/c33-22-11-12-28-29(21-22)39(18-6-17-38-27-10-4-2-8-25(27)35-31(38)42)32(43)40(28)23-13-19-36(20-14-23)15-5-16-37-26-9-3-1-7-24(26)34-30(37)41/h1-4,7-12,21,23H,5-6,13-20H2,(H,34,41)(H,35,42) |
| InChI Key | QZRDKWXEBGWBLP-UHFFFAOYSA-N |
| MDL Number | MFCD21363562 |
| Molecular Formula | C32H34ClN7O3 |
| Molecular Weight | 600.1105 |
| SMILES | Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)N(CCCN6C(=O)Nc7ccccc67)c2c1 |
| Synonyms | ZINC77291776,
1614255-34-3,
3-[3-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)propyl] Domperidone (Domperidone Impurity D),
3-[3-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)propyl] Domperidone(Domperidone Impurity D),
1,1'-[5-Chloro-2-oxo-2,3-dihydro-1H-benzoimidazole-3,1-diyl(piperidine-4,1-diyl)bis(3,1-propanediyl)]bis[1H-benzoimidazole-2(3H)-one],
5-Chloro-3-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one,
QZRDKWXEBGWBLP-UHFFFAOYSA-N,
|
| Complexity | 1040 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 599.241g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 600.12g/mol |
| Monoisotopic Mass | 599.241g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 91.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number