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126444-09-5 | 3,5-Pyridinedicarboxylic acid, 4-(5,6-dihydro-3-methyl-1,4-dithiin-2-yl)-1,4-dihydro-2,6-dimethyl-, 3,5-bis(4-pyridinylmethyl) ester
CAS No: 126444-09-5 Catalog No: AG000STE MDL No:
Product Description
Catalog Number:
AG000STE
Chemical Name:
3,5-Pyridinedicarboxylic acid, 4-(5,6-dihydro-3-methyl-1,4-dithiin-2-yl)-1,4-dihydro-2,6-dimethyl-, 3,5-bis(4-pyridinylmethyl) ester
CAS Number:
126444-09-5
Molecular Formula:
C26H27N3O4S2
Molecular Weight:
509.6403
IUPAC Name:
bis(pyridin-4-ylmethyl) 2,6-dimethyl-4-(6-methyl-2,3-dihydro-1,4-dithiin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
InChI:
InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3
InChI Key:
WKCXIRURXIDOND-UHFFFAOYSA-N
SMILES:
CC1=C(SCCS1)C1C(=C(C)NC(=C1C(=O)OCc1ccncc1)C)C(=O)OCc1ccncc1
NSC Number:
658990
Properties
Complexity:
846
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.144g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
509.639g/mol
Monoisotopic Mass:
509.144g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Synthesis and structure--activity analysis of novel dihydropyridine derivatives to overcome multidrug resistance. | Bioorganic & medicinal chemistry letters 20010122 |
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