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1616391-87-7 | 4-Pyridinecarboxamide, 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl]-
CAS No: 1616391-87-7 Catalog No: AG001VR3 MDL No:
Product Description
Catalog Number:
AG001VR3
Chemical Name:
4-Pyridinecarboxamide, 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropyl]-
CAS Number:
1616391-87-7
Molecular Formula:
C22H28N4O2
Molecular Weight:
380.4833
IUPAC Name:
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
InChI:
InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
InChI Key:
TWKYXZSXXXKKJU-FQEVSTJZSA-N
SMILES:
O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1ccnc(c1)NC1CCC1
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
380.221g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
380.492g/mol
Monoisotopic Mass:
380.221g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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