[Synonyms]
[Structure]
![6,,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2S)-](/file/upload/dataimg/118/1171083.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 6,
8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2S)-
oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2CCCO2)CC3=CC4=CC(=CC(=C4NC3=O)C)C
Isomeric SMILES: CCC(C)(C)N1C(=NN=N1)CN(C[C@@H]2CCCO2)CC3=CC4=CC(=CC(=C4NC3=O)C)C
InChI: InChI=1/C24H34N6O2/c1-6-24(4,
5)30-21(26-27-28-30)15-29(14-20-8-7-9-32-20)13-19-12-18-11-16(2)10-17(3)
22(18)25-23(19)31/h10-12,20H,6-9,13-15H2,1-5H3,(H,25,
31)/t20-/m0/s1/f/h25H
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 438.56576 [g/mol] |
| Molecular Formula | C24H34N6O2 |
| XLogP | 2.3 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 8 |
| Tautomer Count | 2 |
| Exact Mass | 438.274324 |
| MonoIsotopic Mass | 438.274324 |
| Topological Polar Surface Area | 85.2 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 698 |
| 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: 6,
8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2S)-
oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2CCCO2)CC3=CC4=CC(=CC(=C4NC3=O)C)C
Isomeric SMILES: CCC(C)(C)N1C(=NN=N1)CN(C[C@@H]2CCCO2)CC3=CC4=CC(=CC(=C4NC3=O)C)C
InChI: InChI=1/C24H34N6O2/c1-6-24(4,
5)30-21(26-27-28-30)15-29(14-20-8-7-9-32-20)13-19-12-18-11-16(2)10-17(3)
22(18)25-23(19)31/h10-12,20H,6-9,13-15H2,1-5H3,(H,25,
31)/t20-/m0/s1/f/h25H
