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849675-46-3 | 2-(2-(4-(2-(6,7-Dimethoxy-3,4-Dihydroisoquinolin-2(1H)-Yl)Ethyl)Phenyl)-2H-Tetrazol-5-Yl)-4,5-Dimethoxyaniline
CAS No: 849675-46-3 Catalog No: AG01DGVW MDL No:MFCD30471946
Product Description
Catalog Number:
AG01DGVW
Chemical Name:
2-(2-(4-(2-(6,7-Dimethoxy-3,4-Dihydroisoquinolin-2(1H)-Yl)Ethyl)Phenyl)-2H-Tetrazol-5-Yl)-4,5-Dimethoxyaniline
CAS Number:
849675-46-3
Molecular Formula:
C28H32N6O4
Molecular Weight:
516.5915
MDL Number:
MFCD30471946
IUPAC Name:
2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyaniline
InChI:
InChI=1S/C28H32N6O4/c1-35-24-13-19-10-12-33(17-20(19)14-25(24)36-2)11-9-18-5-7-21(8-6-18)34-31-28(30-32-34)22-15-26(37-3)27(38-4)16-23(22)29/h5-8,13-16H,9-12,17,29H2,1-4H3
InChI Key:
AXPBUYJDGMRABC-UHFFFAOYSA-N
SMILES:
COc1cc(c(cc1OC)N)c1nnn(n1)c1ccc(cc1)CCN1CCc2c(C1)cc(c(c2)OC)OC
UNII:
HV9AT0XM6D
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.249g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
516.602g/mol
Monoisotopic Mass:
516.249g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Metabolism of a new P-glycoprotein inhibitor HM-30181 in rats using liquid chromatography/electrospray mass spectrometry. | Rapid communications in mass spectrometry : RCM 20060101 |
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