General Information of the Compound
| Compound ID |
CP0045327
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| Compound Name |
(E)-3-(3,4-Dichloro-phenyl)-N-{4-[(R)-3-((2S,7aS)-5-hydroxy-1H-indol-3-yl)-8-aza-bicyclo[3.2.1]oct-8-ylmethyl]-cyclohexyl}-acrylamide
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| Formula |
C31H35Cl2N3O2
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| Molecular Weight |
552.546
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| Canonical SMILES |
Oc1ccc2[nH]cc([C@H]3C[C@@H]4CC[C@H](C3)N4C[C@H]3CC[C@H](CC3)NC(=O)\C=C\c3ccc(Cl)c(Cl)c3)c2c1
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| InChI |
InChI=1S/C31H35Cl2N3O2/c32-28-10-3-19(13-29(28)33)4-12-31(38)35-22-5-1-20(2-6-22)18-36-23-7-8-24(36)15-21(14-23)27-17-34-30-11-9-25(37)16-26(27)30/h3-4,9-13,16-17,20-24,34,37H,1-2,5-8,14-15,18H2,(H,35,38)/b12-4+/t20-,21-,22+,23-,24+
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| InChIKey |
DKMPNHJOVOVCMF-VSHVGKGISA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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