A-317567   Click here for help

GtoPdb Ligand ID: 4116

Synonyms: A 317567 | A317567
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 53.11
Molecular weight 397.25
XLogP 6.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(C(C)C)N(CC2)C
Isomeric SMILES NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(C(C)C)N(CC2)C
InChI InChI=1S/C27H31N3/c1-16(2)26-25-14-21(7-4-17(25)10-11-30(26)3)24-15-23(24)20-8-5-19-13-22(27(28)29)9-6-18(19)12-20/h4-9,12-14,16,23-24,26H,10-11,15H2,1-3H3,(H3,28,29)
InChI Key FEPIUXBUJVISNN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-{2-[2-methyl-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropyl}naphthalene-2-carboximidamide
Synonyms Click here for help
A 317567 | A317567
Database Links Click here for help
CAS Registry No. 371217-32-2 (source: Scifinder)
ChEMBL Ligand CHEMBL185515
GtoPdb PubChem SID 178100938
PubChem CID 10200844
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