General Information of the Compound
| Compound ID |
CP0524558
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| Compound Name |
4-[3-((3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-1-oxo-dodecahydro-naphtho[2,3-c]furan-4-yl)-propyl]-piperazine-1-carboxylic acid tert-butyl ester
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| Structure |
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| Formula |
C25H42N2O4
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| Molecular Weight |
434.621
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| Canonical SMILES |
C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(CC3)C(=O)OC(C)(C)C)[C@@H]12
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| InChI |
InChI=1S/C25H42N2O4/c1-17-22-20(19-9-6-5-8-18(19)16-21(22)23(28)30-17)10-7-11-26-12-14-27(15-13-26)24(29)31-25(2,3)4/h17-22H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+/m0/s1
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| InChIKey |
UGIKUWKKYSFRTQ-VTJKKSGASA-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
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT01198, Muscarinic acetylcholine receptor M2