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80867-05-6 | 5,6-Dimethoxy-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)indan-1-one
CAS No: 80867-05-6 Catalog No: AG005IB2 MDL No:
Product Description
Catalog Number:
AG005IB2
Chemical Name:
5,6-Dimethoxy-2-((2,3,6,7-tetrahydro-1H,5H-benzo(ij)quinolizin-9-yl)methylene)indan-1-one
CAS Number:
80867-05-6
Molecular Formula:
C24H25NO3
Molecular Weight:
375.4602
IUPAC Name:
(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one
InChI:
InChI=1S/C24H25NO3/c1-27-21-13-18-12-19(24(26)20(18)14-22(21)28-2)11-15-9-16-5-3-7-25-8-4-6-17(10-15)23(16)25/h9-11,13-14H,3-8,12H2,1-2H3/b19-11+
InChI Key:
GSOCDMAUTVCVSM-YBFXNURJSA-N
SMILES:
COc1cc2c(cc1OC)CC(=Cc1cc3CCCN4c3c(c1)CCC4)C2=O
EC Number:
279-601-7
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
375.183g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.468g/mol
Monoisotopic Mass:
375.183g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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