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840498-67-1 | 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-[(pyridin-3-yl)methyl]-1,7,9-triazatricyclo[8.4.0.0,3,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CAS No: 840498-67-1 Catalog No: AG01FI9Q MDL No:
Product Description
Catalog Number:
AG01FI9Q
Chemical Name:
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-[(pyridin-3-yl)methyl]-1,7,9-triazatricyclo[8.4.0.0,3,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CAS Number:
840498-67-1
Molecular Formula:
C28H26N6O3
Molecular Weight:
494.5444
IUPAC Name:
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
InChI:
InChI=1S/C28H26N6O3/c1-18-5-4-13-34-25(18)32-26-23(28(34)36)15-22(27(35)31-17-20-6-3-12-30-16-20)24(29)33(26)14-11-19-7-9-21(37-2)10-8-19/h3-10,12-13,15-16,29H,11,14,17H2,1-2H3,(H,31,35)
InChI Key:
WMKBBWXQNFSSNO-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1c(C)cccn1c2=O)C(=O)NCc1cccnc1
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.207g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
494.555g/mol
Monoisotopic Mass:
494.207g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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