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87476-50-4 | 3-methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoline
CAS No: 87476-50-4 Catalog No: AG004FN9 MDL No:
Product Description
Catalog Number:
AG004FN9
Chemical Name:
3-methoxy-7,9,10,11,11a,12-hexahydrobenzo[f]pyrrolo[1,2-b]isoquinoline
CAS Number:
87476-50-4
Molecular Formula:
C17H19NO
Molecular Weight:
253.3389
IUPAC Name:
1,1-dioxo-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2-benzothiazol-3-imine
InChI:
InChI=1S/C22H27N3O3S/c26-29(27)21-11-3-2-10-20(21)22(24-29)23-12-7-15-28-19-9-6-8-18(16-19)17-25-13-4-1-5-14-25/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)
InChI Key:
XZSJNGFCYVOMJT-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)ccc1c2CC2CCCN2C1
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.177g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
413.536g/mol
Monoisotopic Mass:
413.177g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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