quinelorane   

GtoPdb Ligand ID: 954

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 55.04
Molecular weight 246.18
XLogP 1.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCN1CCCC2C1Cc1cnc(nc1C2)N
Isomeric SMILES CCCN1CCC[C@H]2[C@H]1Cc1cnc(nc1C2)N
InChI InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1
InChI Key TUFADSGTJUOBEH-ZWNOBZJWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine
International Nonproprietary Names
INN number INN
6042 quinelorane
Database Links
BindingDB Ligand 50016017
CAS Registry No. 97466-90-5 (source: Scifinder)
ChEMBL Ligand CHEMBL155731
GtoPdb PubChem SID 135650871
PubChem CID 57242
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Wikipedia Quinelorane