[Synonyms]
[Structure]
![3-[[cyclohexyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]ami](/file/upload/dataimg/118/1171230.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-[[cyclohexyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]
methyl]-5,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=NN=NN3CC4CCCO4)C5CCCCC5
Isomeric SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=NN=NN3C[C@@H]4CCCO4)C5CCCCC5
InChI: InChI=1/C25H34N6O2/c1-17-10-11-18(2)24-22(17)13-19(25(32)26-24)14-30(20-
7-4-3-5-8-20)16-23-27-28-29-31(23)15-21-9-6-12-33-21/h10-11,13,20-21H,
3-9,12,14-16H2,1-2H3,(H,26,32)/t21-/m0/s1/f/h26H
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 450.57646 [g/mol] |
| Molecular Formula | C25H34N6O2 |
| XLogP | 2.5 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 7 |
| Tautomer Count | 2 |
| Exact Mass | 450.274324 |
| MonoIsotopic Mass | 450.274324 |
| Topological Polar Surface Area | 85.2 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 711 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 1 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 3-[[cyclohexyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]
methyl]-5,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=NN=NN3CC4CCCO4)C5CCCCC5
Isomeric SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=NN=NN3C[C@@H]4CCCO4)C5CCCCC5
InChI: InChI=1/C25H34N6O2/c1-17-10-11-18(2)24-22(17)13-19(25(32)26-24)14-30(20-
7-4-3-5-8-20)16-23-27-28-29-31(23)15-21-9-6-12-33-21/h10-11,13,20-21H,
3-9,12,14-16H2,1-2H3,(H,26,32)/t21-/m0/s1/f/h26H
