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133147-17-8 | 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-[[methyl(2-propyn-1-yloxy)amino]carbonyl]-4-(3-nitrophenyl)-, methyl ester
CAS No: 133147-17-8 Catalog No: AG0014BZ MDL No:
Product Description
Catalog Number:
AG0014BZ
Chemical Name:
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-[[methyl(2-propyn-1-yloxy)amino]carbonyl]-4-(3-nitrophenyl)-, methyl ester
CAS Number:
133147-17-8
Molecular Formula:
C20H21N3O6
Molecular Weight:
399.3972
IUPAC Name:
methyl 2,6-dimethyl-5-[methyl(prop-2-ynoxy)carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C20H21N3O6/c1-6-10-29-22(4)19(24)16-12(2)21-13(3)17(20(25)28-5)18(16)14-8-7-9-15(11-14)23(26)27/h1,7-9,11,18,21H,10H2,2-5H3
InChI Key:
RULLHLPVPLWKSD-UHFFFAOYSA-N
SMILES:
C#CCON(C(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C)C
Properties
Complexity:
801
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.143g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.403g/mol
Monoisotopic Mass:
399.143g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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