General Information of the Compound
| Compound ID |
CP0530581
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| Compound Name |
Allyl-{1-[(3S,4S)-1-(naphthalene-1-carbonyl)-4-phenyl-pyrrolidin-3-ylmethyl]-piperidin-4-yl}-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C38H40N4O5
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| Molecular Weight |
632.761
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| Canonical SMILES |
[O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)c3cccc4ccccc34)CC2)cc1
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| InChI |
InChI=1S/C38H40N4O5/c1-2-21-41(38(44)47-27-28-15-17-33(18-16-28)42(45)46)32-19-22-39(23-20-32)24-31-25-40(26-36(31)30-9-4-3-5-10-30)37(43)35-14-8-12-29-11-6-7-13-34(29)35/h2-18,31-32,36H,1,19-27H2/t31-,36+/m0/s1
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| InChIKey |
FCFLGZCFJAOPAM-SVXHESJVSA-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