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1427049-21-5 | 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl-2,2,3,3,5,5,6,6-d8)butoxy]-2(1H)-quinolinone
CAS No: 1427049-21-5 Catalog No: AG01EQDN MDL No:
Product Description
Catalog Number:
AG01EQDN
Chemical Name:
7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl-2,2,3,3,5,5,6,6-d8)butoxy]-2(1H)-quinolinone
CAS Number:
1427049-21-5
Molecular Formula:
C25H19D8N3O2S
Molecular Weight:
441.6151
IUPAC Name:
7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
InChI:
InChI=1S/C25H35N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-5,10,17,19-20,22H,1-2,6-9,11-16,18H2,(H,26,29)/i12D2,13D2,14D2,15D2
InChI Key:
XRRHXNKGLZWHRU-DHNBGMNGSA-N
SMILES:
O=c1ccc2c([nH]1)cc(cc2)OCCCCN1C([2H])([2H])C([2H])([2H])N(C(C1([2H])[2H])([2H])[2H])c1cccc2c1ccs2
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.295g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
8
Molecular Weight:
449.683g/mol
Monoisotopic Mass:
449.295g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
73A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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