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1222490-34-7 | 5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 2-(4-aminophenyl)-8-[3-[[(11aS)-5,11a-dihydro-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]propoxy]-1,11a-dihydro-7-methoxy-, (11aS)-
CAS No: 1222490-34-7 Catalog No: AG0016ZW MDL No:
Product Description
Catalog Number:
AG0016ZW
Chemical Name:
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 2-(4-aminophenyl)-8-[3-[[(11aS)-5,11a-dihydro-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]propoxy]-1,11a-dihydro-7-methoxy-, (11aS)-
CAS Number:
1222490-34-7
Molecular Formula:
C42H39N5O7
Molecular Weight:
725.7884
IUPAC Name:
(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-aminophenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
InChI:
InChI=1S/C42H39N5O7/c1-50-32-11-7-26(8-12-32)28-16-31-22-45-36-20-40(38(52-3)18-34(36)42(49)47(31)24-28)54-14-4-13-53-39-19-35-33(17-37(39)51-2)41(48)46-23-27(15-30(46)21-44-35)25-5-9-29(43)10-6-25/h5-12,17-24,30-31H,4,13-16,43H2,1-3H3/t30-,31-/m0/s1
InChI Key:
OMRPLUKQNWNZAV-CONSDPRKSA-N
SMILES:
COc1ccc(cc1)C1=CN2[C@@H](C1)C=Nc1c(C2=O)cc(c(c1)OCCCOc1cc2N=C[C@H]3N(C(=O)c2cc1OC)C=C(C3)c1ccc(cc1)N)OC
UNII:
IRE1I9FE08
Properties
Complexity:
1470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
725.285g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
725.802g/mol
Monoisotopic Mass:
725.285g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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