zalospirone   Click here for help

GtoPdb Ligand ID: 58

Synonyms: WY-47,846
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 69.64
Molecular weight 419.23
XLogP 1.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C2C1C1C=CC2C2C1C=C2
Isomeric SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C=C2
InChI InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+
InChI Key AERLHOTUXIJQFV-RCPZPFRWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R,6S,7S,8S,11R)-4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatetracyclo[5.4.2.0^{2,6}.0^{8,11}]trideca-9,12-diene-3,5-dione
International Nonproprietary Names Click here for help
INN number INN
6754 zalospirone
Synonyms Click here for help
WY-47,846
Database Links Click here for help
CAS Registry No. 114298-18-9 (source: Scifinder)
GtoPdb PubChem SID 135651354
PubChem CID 163925
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Wikipedia Zalospirone