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493034-12-1 | 4-(3-Bromo-4,5-dimethoxy-phenyl)-7-(3,4-dimethoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclopentyl ester
CAS No: 493034-12-1 Catalog No: AG01EW5J MDL No:
Product Description
Catalog Number:
AG01EW5J
Chemical Name:
4-(3-Bromo-4,5-dimethoxy-phenyl)-7-(3,4-dimethoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclopentyl ester
CAS Number:
493034-12-1
Molecular Formula:
C32H36BrNO7
Molecular Weight:
626.5347
IUPAC Name:
cyclopentyl 4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C32H36BrNO7/c1-17-28(32(36)41-21-8-6-7-9-21)29(20-12-22(33)31(40-5)27(16-20)39-4)30-23(34-17)13-19(14-24(30)35)18-10-11-25(37-2)26(15-18)38-3/h10-12,15-16,19,21,29,34H,6-9,13-14H2,1-5H3
InChI Key:
IQROCLREFYPGKN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1OC)C1CC(=O)C2=C(C1)NC(=C(C2c1cc(Br)c(c(c1)OC)OC)C(=O)OC1CCCC1)C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
625.168g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
626.544g/mol
Monoisotopic Mass:
625.168g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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