BN-81,644   Click here for help

GtoPdb Ligand ID: 2070

Synonyms: BN 81,644 | BN 81644 | BN-81644 | BN81,644 | BN81644
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 56.5
Molecular weight 426.28
XLogP 7.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CCCC)NC(Cc2c1[nH]c1c2cccc1)c1ncc([nH]1)c1ccccc1
Isomeric SMILES CCCCC1(CCCC)N[C@H](Cc2c1[nH]c1c2cccc1)c1ncc([nH]1)c1ccccc1
InChI InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m1/s1
InChI Key FOBFICSYUINKAA-XMMPIXPASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-1,1-dibutyl-3-(4-phenyl-3H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
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BN 81,644 | BN 81644 | BN-81644 | BN81,644 | BN81644
Database Links Click here for help
ChEMBL Ligand CHEMBL2069499
GtoPdb PubChem SID 135650011
PubChem CID 9802572
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UniChem Connectivity Search for chemical match using the InChIKey FOBFICSYUINKAA-XMMPIXPASA-N