General Information of the Compound
| Compound ID |
CP0310471
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| Compound Name |
(6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-[(R)-1-(2-pyridin-2-yl-ethyl)-pyrrolidin-3-yl]-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
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| Structure |
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| Formula |
C32H31N5O4
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| Molecular Weight |
549.631
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| Canonical SMILES |
O=C1CN([C@@H]2CCN(CCc3ccccn3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C32H31N5O4/c38-29-18-36(22-11-14-35(17-22)13-10-21-5-3-4-12-33-21)32(39)26-16-24-23-6-1-2-7-25(23)34-30(24)31(37(26)29)20-8-9-27-28(15-20)41-19-40-27/h1-9,12,15,22,26,31,34H,10-11,13-14,16-19H2/t22-,26-,31-/m1/s1
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| InChIKey |
PPIRLYLZDFHHFM-PCFFTZKOSA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound