QMT
2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
Created: | 2020-07-06 |
Last modified: | 2020-08-26 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 49 |
Chiral Atom Count | 1 |
Bond Count | 52 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
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Name | 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol |
Synonyms | MW278 |
Systematic Name (OpenEye OEToolkits) | 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol |
Formula | C21 H22 N4 O2 |
Molecular Weight | 362.425 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc4O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)OC2CCCN(C2)c3cc(nnc3N)c4ccccc4O |
Canonical SMILES | CACTVS | 3.385 | Nc1nnc(cc1N2CCC[C@H](C2)Oc3ccccc3)c4ccccc4O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)O[C@@H]2CCCN(C2)c3cc(nnc3N)c4ccccc4O |
InChI | InChI | 1.03 | InChI=1S/C21H22N4O2/c22-21-19(13-18(23-24-21)17-10-4-5-11-20(17)26)25-12-6-9-16(14-25)27-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,26H,6,9,12,14H2,(H2,22,24)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | JOLHNCATQIAQLA-MRXNPFEDSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 154573640 |