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494196-69-9 | 4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid (2-methoxy-phenyl)-amide
CAS No: 494196-69-9 Catalog No: AG01EW5V MDL No:
Product Description
Catalog Number:
AG01EW5V
Chemical Name:
4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid (2-methoxy-phenyl)-amide
CAS Number:
494196-69-9
Molecular Formula:
C27H27BrN2O5
Molecular Weight:
539.4177
IUPAC Name:
4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
InChI:
InChI=1S/C27H27BrN2O5/c1-14-23(26(32)30-17-7-5-6-8-20(17)33-4)24(15-9-21-22(10-16(15)28)35-13-34-21)25-18(29-14)11-27(2,3)12-19(25)31/h5-10,24,29H,11-13H2,1-4H3,(H,30,32)
InChI Key:
SGAFLEFTBYITOE-UHFFFAOYSA-N
SMILES:
COc1ccccc1NC(=O)C1=C(C)NC2=C(C1c1cc3OCOc3cc1Br)C(=O)CC(C2)(C)C
Properties
Complexity:
944
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
538.11g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
539.426g/mol
Monoisotopic Mass:
538.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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