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1217836-12-8 molecular structure
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3-{2-[4-(diphenylmethyl)piperazin-1-yl](2H4)ethyl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 172526
Molecular Formular: C35H38N4O6
Molecular Mass: 610.69942
Monoisotopic Mass: 610.27913496
SMILES and InChIs

SMILES:
N1C(=C([C@@H](C(=C1C)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
Canonical SMILES:
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/t32-/m0/s1
InChIKey:
ANEBWFXPVPTEET-YTTGMZPUSA-N

Cite this record

CBID:172526 http://www.chembase.cn/molecule-172526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[4-(diphenylmethyl)piperazin-1-yl](2H4)ethyl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
3-{2-[4-(diphenylmethyl)piperazin-1-yl](2H4)ethyl} 5-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
(4S)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl-d4 Methyl Ester
(+)-Manidipine-d4
S-(+)-Manidipine-d4
CAS Number
1217836-12-8
PubChem SID
164228436
PubChem CID
46782099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M164012 external link Add to cart
PubChem 46782099 external link
Data Source Data ID Price
TRC
M164012 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3017452  LogD (pH = 7.4) 4.3359923 
Log P 5.189972  Molar Refractivity 175.1293 cm3
Polarizability 66.449524 Å3 Polar Surface Area 116.93 Å2
Rotatable Bonds 12  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 - M164012 external link
Labelled (S)-Manidipine enantiomer. A dihydropyridine calcium channel blocker. Antihypertensive.

REFERENCES

REFERENCES

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  • • Meguro, K., et al.: Chem. Pharm. Bull., 33, 3787 (1985)
  • • Mizuno, K., et al.: Curr. Ther. Res., 52, 248 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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