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1823823-91-1 | tert-butyl N-[2-(isoquinolin-4-ylmethyl)-3-oxopropyl]carbamate
CAS No: 1823823-91-1 Catalog No: AG01BEW8 MDL No:MFCD28063807
Product Description
Catalog Number:
AG01BEW8
Chemical Name:
tert-butyl N-[2-(isoquinolin-4-ylmethyl)-3-oxopropyl]carbamate
CAS Number:
1823823-91-1
Molecular Formula:
C18H22N2O3
Molecular Weight:
314.3789
MDL Number:
MFCD28063807
IUPAC Name:
tert-butyl N-(2-formyl-3-isoquinolin-4-ylpropyl)carbamate
InChI:
InChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)20-9-13(12-21)8-15-11-19-10-14-6-4-5-7-16(14)15/h4-7,10-13H,8-9H2,1-3H3,(H,20,22)
InChI Key:
MLNXKEFPXYOCSY-UHFFFAOYSA-N
SMILES:
O=CC(Cc1cncc2c1cccc2)CNC(=O)OC(C)(C)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.163g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.385g/mol
Monoisotopic Mass:
314.163g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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