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165739-73-1 molecular structure
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ethyl 4-{13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

ChemBase ID: 172970
Molecular Formular: C23H25ClN2O3
Molecular Mass: 412.9092
Monoisotopic Mass: 412.15537035
SMILES and InChIs

SMILES:
C1Cc2c(C(=C3CCN(CC3)C(=O)OCC)c3c1cc(cn3)OC)ccc(c2)Cl
Canonical SMILES:
CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2ncc(c3)OC)Cl)CC1
InChI:
InChI=1S/C23H25ClN2O3/c1-3-29-23(27)26-10-8-15(9-11-26)21-20-7-6-18(24)12-16(20)4-5-17-13-19(28-2)14-25-22(17)21/h6-7,12-14H,3-5,8-11H2,1-2H3
InChIKey:
XIUQXOBEGLVYPC-UHFFFAOYSA-N

Cite this record

CBID:172970 http://www.chembase.cn/molecule-172970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
IUPAC Traditional name
ethyl 4-{13-chloro-6-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
Synonyms
4-(8-Chloro-5,6-dihydro-3-methoxy-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester
3-Methoxy Loratadine
CAS Number
165739-73-1
PubChem SID
164228880
PubChem CID
18382725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262640 external link Add to cart
PubChem 18382725 external link
Data Source Data ID Price
TRC
M262640 external link Add to cart Please log in.
Data Source Data ID
PubChem 18382725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.387629  LogD (pH = 7.4) 4.39679 
Log P 4.396908  Molar Refractivity 123.4401 cm3
Polarizability 43.78156 Å3 Polar Surface Area 51.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Light Tan Solid expand Show data source
Melting Point
>110°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M262640 external link
Useful as inhibitor of both farnesyl protein transferase and geranylgeranyl protein transferase in the treatment of cell-proliferative diseases.

REFERENCES

REFERENCES

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  • • Villani, et al.: J. Med. Chem., 15, 750 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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