ASN04421891   Click here for help

GtoPdb Ligand ID: 5518

Synonyms: ASN 04421891 | ASN-04421891
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 98.16
Molecular weight 524.25
XLogP 5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)CCc1ccccc1
Isomeric SMILES COCCn1nnnc1C(c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1ccccc1)CCc1ccccc1
InChI InChI=1S/C30H32N6O3/c1-38-18-17-36-29(32-33-34-36)28(26-20-24-19-25(39-2)13-14-27(24)31-30(26)37)35(21-23-11-7-4-8-12-23)16-15-22-9-5-3-6-10-22/h3-14,19-20,28H,15-18,21H2,1-2H3,(H,31,37)
InChI Key JKKKHIBCTKIWFJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-phenylethyl-(phenylmethyl)amino)methyl]-1H-quinolin-2-one
Synonyms Click here for help
ASN 04421891 | ASN-04421891
Database Links Click here for help
GtoPdb PubChem SID 178102161
PubChem CID 3187704
Search Google for chemical match using the InChIKey JKKKHIBCTKIWFJ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey JKKKHIBCTKIWFJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JKKKHIBCTKIWFJ-UHFFFAOYSA-N