[Synonyms]
Oprea1_726700
ASN 04370266
[Structure]
![Oprea1_726700,ASN 04370266, 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]](/file/upload/dataimg/118/1171653.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-
(phenylmethyl)amino]methyl]-1H-quinolin-2-one
Canonical SMILES: COC1=CC=C(C=C1)CN2C(=NN=N2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=CC(=C5)OC)NC4=O
InChI: InChI=1/C28H28N6O3/c1-36-24-10-8-21(9-11-24)17-34-27(30-31-32-34)19-33
(16-20-6-4-3-5-7-20)18-23-14-22-15-25(37-2)12-13-26(22)29-28(23)35/h3-
15H,16-19H2,1-2H3,(H,29,35)/f/h29H
Oprea1_726700
ASN 04370266
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 496.56032 [g/mol] |
| Molecular Formula | C28H28N6O3 |
| XLogP | 2.9 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 8 |
| Rotatable Bond Count | 10 |
| Tautomer Count | 2 |
| Exact Mass | 496.222289 |
| MonoIsotopic Mass | 496.222289 |
| Topological Polar Surface Area | 94.4 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 767 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| 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-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-
(phenylmethyl)amino]methyl]-1H-quinolin-2-one
Canonical SMILES: COC1=CC=C(C=C1)CN2C(=NN=N2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=CC(=C5)OC)NC4=O
InChI: InChI=1/C28H28N6O3/c1-36-24-10-8-21(9-11-24)17-34-27(30-31-32-34)19-33
(16-20-6-4-3-5-7-20)18-23-14-22-15-25(37-2)12-13-26(22)29-28(23)35/h3-
15H,16-19H2,1-2H3,(H,29,35)/f/h29H
