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131816-89-2 | 2,6-Piperazinedione, 4-[[(8β)-9,10-didehydroergolin-8-yl]methyl]- (9CI)
CAS No: 131816-89-2 Catalog No: AG000ZS4 MDL No:
Product Description
Catalog Number:
AG000ZS4
Chemical Name:
2,6-Piperazinedione, 4-[[(8β)-9,10-didehydroergolin-8-yl]methyl]- (9CI)
CAS Number:
131816-89-2
Molecular Formula:
C19H20N4O2
Molecular Weight:
336.3877
IUPAC Name:
4-[[(6aR,9R)-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]piperazine-2,6-dione
InChI:
InChI=1S/C19H20N4O2/c24-17-9-23(10-18(25)22-17)8-11-4-14-13-2-1-3-15-19(13)12(7-21-15)5-16(14)20-6-11/h1-4,7,11,16,20-21H,5-6,8-10H2,(H,22,24,25)/t11-,16-/m1/s1
InChI Key:
SOSJSMNIBOSKML-BDJLRTHQSA-N
SMILES:
O=C1CN(CC(=O)N1)C[C@H]1CN[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
336.159g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
336.395g/mol
Monoisotopic Mass:
336.159g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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