| CAS Number | 1137264-00-6 |
| Catalog Number | AG0096WP |
| Chemical Name | cis-Ned19 |
| IUPAC Name | (1S,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| InChI | InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28-/m0/s1 |
| InChI Key | FUHCEERDBRGPQZ-LSYYVWMOSA-N |
| MDL Number | MFCD26792557 |
| Molecular Formula | C30H31FN4O3 |
| Molecular Weight | 514.5905 |
| SMILES | O=C([C@@H]1CC2=C([C@H](C3=CC=C(OC)C(CN4CCN(C5=CC=CC=C5F)CC4)=C3)N1)NC6=C2C=CC=C6)O |
| Synonyms | cis-Ned 19,
1137264-00-6,
(1S,3S)-1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid,
(1S,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid,
AC1LRT2K,
SCHEMBL3425390,
CHEMBL1222067,
ZINC57316928,
AKOS024457894,
NCGC00378816-01,
FUHCEERDBRGPQZ-LSYYVWMOSA-N,
|
| Complexity | 810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 514.238g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 514.601g/mol |
| Monoisotopic Mass | 514.238g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 80.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number