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52340-25-7 | 1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol,2,3,4,4a,8,9,13b,14-octahydro-3-(1-methylethyl)-, [3S-(3a,4aa,13bb)]-
CAS No: 52340-25-7 Catalog No: AG00DI75 MDL No:
Product Description
Catalog Number:
AG00DI75
Chemical Name:
1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol,2,3,4,4a,8,9,13b,14-octahydro-3-(1-methylethyl)-, [3S-(3a,4aa,13bb)]-
CAS Number:
52340-25-7
IUPAC Name:
(1R,6R,8R)-6-propan-2-yl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
InChI:
InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m1/s1
InChI Key:
UPMOVJBGNREKJV-CQOQZXRMSA-N
UNII:
IGL2M625XH
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
347.225g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.502g/mol
Monoisotopic Mass:
347.225g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Neuroleptics related to butaclamol. An investigation of the effects of chlorine substituents on the aromatic rings. | Journal of medicinal chemistry 19781201 |
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