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114298-18-9 molecular structure
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(1R,2R,6S,7S,8S,11R)-4-[4-(piperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

ChemBase ID: 130233
Molecular Formular: C20H27N3O2
Molecular Mass: 341.44728
Monoisotopic Mass: 341.21032712
SMILES and InChIs

SMILES:
C1CNCCN1CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3C=C1
Canonical SMILES:
O=C1N(CCCCN2CCNCC2)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/C20H27N3O2/c24-19-17-15-5-6-16(14-4-3-13(14)15)18(17)20(25)23(19)10-2-1-9-22-11-7-21-8-12-22/h3-6,13-18,21H,1-2,7-12H2/t13-,14+,15-,16+,17-,18+
InChIKey:
PDJXEVCEQQRGQH-COYYTBTLSA-N

Cite this record

CBID:130233 http://www.chembase.cn/molecule-130233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,6S,7S,8S,11R)-4-[4-(piperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
IUPAC Traditional name
zalospirone
Synonyms
Zalospirone
CAS Number
114298-18-9
PubChem SID
162224513
PubChem CID
163925
57514747
IUPHAR ligand ID
58
Unique Ingredient Identifier
0449O95Z1J
Wikipedia Title
Zalospirone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.17394  H Acceptors
H Donor LogD (pH = 5.5) -3.0238073 
LogD (pH = 7.4) -1.6672802  Log P 0.29840833 
Molar Refractivity 98.8346 cm3 Polarizability 37.772953 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Half Life
1-4 hours expand Show data source
Legal Status
Uncontrolled expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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