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140941-86-2 | 3-Pyridinecarboxylic acid, 2-amino-1,4-dihydro-4-[2-[[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]sulfinyl]phenyl]-6-methyl-5-nitro-, methyl ester
CAS No: 140941-86-2 Catalog No: AG001FOE MDL No:
Product Description
Catalog Number:
AG001FOE
Chemical Name:
3-Pyridinecarboxylic acid, 2-amino-1,4-dihydro-4-[2-[[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]sulfinyl]phenyl]-6-methyl-5-nitro-, methyl ester
CAS Number:
140941-86-2
Molecular Formula:
C29H37N5O6S
Molecular Weight:
583.6990
IUPAC Name:
methyl 2-amino-4-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]phenyl]-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C29H37N5O6S/c1-20-27(34(36)37)25(26(28(30)31-20)29(35)40-3)21-10-4-7-13-24(21)41(38)19-9-8-14-32-15-17-33(18-16-32)22-11-5-6-12-23(22)39-2/h4-7,10-13,25,31H,8-9,14-19,30H2,1-3H3
InChI Key:
JQTJGLURUUNKCA-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(N)NC(=C(C1c1ccccc1S(=O)CCCCN1CCN(CC1)c1ccccc1OC)[N+](=O)[O-])C
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
583.246g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
583.704g/mol
Monoisotopic Mass:
583.246g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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