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312752-86-6 molecular structure
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N-{2-[(3R)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]ethyl}-4-fluorobenzamide; phosphoperoxol

ChemBase ID: 179613
Molecular Formular: C26H33FN3O8P
Molecular Mass: 565.5276842
Monoisotopic Mass: 565.19892988
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)CCN(C2)C(=O)[C@H]1CN(CCC1)CCNC(=O)c1ccc(cc1)F)OC)OC.P(=O)(=O)OO
Canonical SMILES:
COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1CCCN(C1)CCNC(=O)c1ccc(cc1)F.OOP(=O)=O
InChI:
InChI=1S/C26H32FN3O4.HO4P/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18;1-4-5(2)3/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31);1H/t20-;/m1./s1
InChIKey:
PNHFKUMOQHPHIF-VEIFNGETSA-N

Cite this record

CBID:179613 http://www.chembase.cn/molecule-179613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(3R)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]ethyl}-4-fluorobenzamide; phosphoperoxol
IUPAC Traditional name
N-{2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl}-4-fluorobenzamide; phosphoperoxol
Synonyms
N-[2-[(3R)-3-[(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)carbonyl]-1-piperidinyl]ethyl]-4-fluorobenzamide Phosphate
(R)-(-)-N-[2-[3-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)carbonyl]piperidino]ethyl]-4-fluorobenzamide monophosphate
YM 758
YM 758 Phosphate
CAS Number
312752-86-6
PubChem SID
164235523
PubChem CID
71753007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Y100600 external link Add to cart
PubChem 71753007 external link
Data Source Data ID Price
TRC
Y100600 external link Add to cart Please log in.
Data Source Data ID
PubChem 71753007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.749696  H Acceptors
H Donor LogD (pH = 5.5) -0.10162034 
LogD (pH = 7.4) 1.6724873  Log P 2.5273554 
Molar Refractivity 128.9607 cm3 Polarizability 49.003277 Å3
Polar Surface Area 71.11 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 - Y100600 external link
YM758 is a novel If channel inhibitor for the treatment of stable angina and atrial fibrillation. A novel cardiovascular agent.

REFERENCES

REFERENCES

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  • • Roth, W., et al.: J. Pharma. Sci., 82, 99 (1993)
  • • Robertson, P., et al.: Drug Metab. Dispos., 28, 664 (1993)
  • • Umehara, K., et al.: Xenobiotica, 38, 527 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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