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94006-08-3 | DIMETHYL [[1-(2-ETHOXY-2-OXOETHYL)-3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLYL]METHYL](2-METHYLPROPYL)MALONATE
CAS No: 94006-08-3 Catalog No: AG0069BA MDL No:
Product Description
Catalog Number:
AG0069BA
Chemical Name:
DIMETHYL [[1-(2-ETHOXY-2-OXOETHYL)-3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLYL]METHYL](2-METHYLPROPYL)MALONATE
CAS Number:
94006-08-3
Molecular Formula:
C25H37NO8
Molecular Weight:
479.5632
IUPAC Name:
dimethyl 2-[[1-(2-ethoxy-2-oxoethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-(2-methylpropyl)propanedioate
InChI:
InChI=1S/C25H37NO8/c1-8-34-22(27)13-19-18-12-21(31-5)20(30-4)11-17(18)9-10-26(19)15-25(14-16(2)3,23(28)32-6)24(29)33-7/h11-12,16,19H,8-10,13-15H2,1-7H3
InChI Key:
WTGSJCREXITWMD-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC1N(CCc2c1cc(OC)c(c2)OC)CC(C(=O)OC)(C(=O)OC)CC(C)C
EC Number:
301-344-7
Properties
Complexity:
680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.252g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
479.57g/mol
Monoisotopic Mass:
479.252g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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