Home > Compound List > Compound details
1189501-87-8 molecular structure
click picture or here to close

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}(2,2,6,6-2H4)piperidine-1-carboxylate

ChemBase ID: 172971
Molecular Formular: C23H25ClN2O3
Molecular Mass: 412.9092
Monoisotopic Mass: 412.15537035
SMILES and InChIs

SMILES:
C1(=C2CCN(CC2)C(=O)OCC)c2c(CCc3c1ncc(c3)OC)cc(cc2)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:172971 http://www.chembase.cn/molecule-172971.html

Collapse All Expand All

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}(2,2,6,6-2H4)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}(2,2,6,6-2H4)piperidine-1-carboxylate
Synonyms
4-(8-Chloro-5,6-dihydro-3-methoxy-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidine-d4-carboxylic Acid Ethyl Ester
3-Methoxy Loratadine-d4
CAS Number
1189501-87-8
PubChem SID
164228881
PubChem CID
46782158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262642 external link Add to cart
PubChem 46782158 external link
Data Source Data ID Price
TRC
M262642 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782158 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 43.781586 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
Methanol expand Show data source
Apperance
Brown Oily Solid 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 - M262642 external link
Useful as inhibitor of both farnesyl protein transferase and geranylgeranyl protein transferase in the treatment of cell-proliferative diseases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Villani, et al.: J. Med. Chem., 15, 750 (1972).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle