D5Z
Summary
Name: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one |
Formula: | C29 H32 N6 O3 |
Formal charge: | 0 |
Formula weight: | 512.603 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | (4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C29H32N6O3/c1-37-24-12-11-18(17-25(24)38-2)26-20-7-3-4-8-21(20)28(36)35(33-26)19-13-15-34(16-14-19)27-22-9-5-6-10-23(22)31-29(30)32-27/h3-6,9-12,17,19-21H,7-8,13-16H2,1-2H3,(H2,30,31,32)/t20-,21+/m0/s1 |
InChIKey | InChI | 1.03 | SEVYDVWEYJOUSZ-LEWJYISDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[C@@H]6CC=CC[C@H]26 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[CH]6CC=CC[CH]26 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccccc6nc(n5)N |