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1224515-72-3 molecular structure
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13-chloro-2-[1-({5-[(4-{13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)methyl]pyridin-3-yl}methyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

ChemBase ID: 166343
Molecular Formular: C45H43Cl2N5
Molecular Mass: 724.76242
Monoisotopic Mass: 723.28955176
SMILES and InChIs

SMILES:
C1Cc2c(/C(=C/3\CCN(CC3)Cc3cncc(c3)CN3CC/C(=C/4\c5c(CCc6c4ccc(c6)Cl)cccn5)/CC3)/c3c1cc(cc3)Cl)nccc2
Canonical SMILES:
Clc1ccc2c(c1)CCc1c(/C/2=C/2\CCN(CC2)Cc2cncc(c2)CN2CC/C(=C/3\c4ccc(cc4CCc4c3nccc4)Cl)/CC2)nccc1
InChI:
InChI=1S/C45H43Cl2N5/c46-38-9-11-40-36(24-38)7-5-34-3-1-17-49-44(34)42(40)32-13-19-51(20-14-32)28-30-23-31(27-48-26-30)29-52-21-15-33(16-22-52)43-41-12-10-39(47)25-37(41)8-6-35-4-2-18-50-45(35)43/h1-4,9-12,17-18,23-27H,5-8,13-16,19-22,28-29H2
InChIKey:
QMAUPLJMOVSLAU-UHFFFAOYSA-N

Cite this record

CBID:166343 http://www.chembase.cn/molecule-166343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-2-[1-({5-[(4-{13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)methyl]pyridin-3-yl}methyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
IUPAC Traditional name
13-chloro-2-[1-({5-[(4-{13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)methyl]pyridin-3-yl}methyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Synonyms
11,11'-[3,5-Pyridinediylbis(methylene-1,4-piperidinediyl)]bis[8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Rupatadine Impurity C
5'-[(Desloratidine)methyl] Rupatadine
CAS Number
1224515-72-3
PubChem SID
162260476
PubChem CID
71315697

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D290270 external link Add to cart
PubChem 71315697 external link
Data Source Data ID Price
TRC
D290270 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6566224  LogD (pH = 7.4) 8.505419 
Log P 8.9612  Molar Refractivity 233.6773 cm3
Polarizability 82.388084 Å3 Polar Surface Area 45.15 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290270 external link
5’-[(Desloratidine)methyl] Rupatadine is an impurity of the antihistaminic drug Rupatadine (R701650).

REFERENCES

REFERENCES

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  • • Wang, H. et al.: Yao. Fen. Zaz., 29, 791 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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