| CAS Number | 460330-27-2 |
| Catalog Number | AG01ENHD(AGN-PC-3H45LE) |
| Chemical Name | 3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one |
| IUPAC Name | 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one |
| InChI | InChI=1S/C30H37N7O2/c1-39-25-12-13-27-23(20-25)21-26(30(38)31-27)28(36-18-16-35(17-19-36)24-10-6-3-7-11-24)29-32-33-34-37(29)15-14-22-8-4-2-5-9-22/h2,4-5,8-9,12-13,20-21,24,28H,3,6-7,10-11,14-19H2,1H3,(H,31,38) |
| InChI Key | ZVWPOIUAPXDLMB-UHFFFAOYSA-N |
| MDL Number | MFCD03129031 |
| Molecular Formula | C30H37N7O2 |
| Molecular Weight | 527.6605 |
| SMILES | COc1ccc2c(c1)cc(c(=O)[nH]2)C(c1nnnn1CCc1ccccc1)N1CCN(CC1)C1CCCCC1 |
| Synonyms | GT 949,
460330-27-2,
AC1MLJUQ,
ASN 05213949,
Oprea1_348349,
SCHEMBL20379881,
AKOS000698119,
MCULE-7212715093,
HY-114381,
CS-0084891,
3-[(4-cyclohexylpiperazin-1-yl)-(1-phenethyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one,
CID3195790,
3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one,
|
| Complexity | 835 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 527.301g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 527.673g/mol |
| Monoisotopic Mass | 527.301g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 88.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number