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149182-72-9 | (S)-N-(tert-Butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CAS No: 149182-72-9 Catalog No: AG0032HF MDL No:MFCD01313227
Product Description
Catalog Number:
AG0032HF
Chemical Name:
(S)-N-(tert-Butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CAS Number:
149182-72-9
Molecular Formula:
C14H20N2O
Molecular Weight:
232.3214
MDL Number:
MFCD01313227
IUPAC Name:
(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
InChI:
InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
InChI Key:
DMJXRYSGXCLCFP-LBPRGKRZSA-N
SMILES:
O=C([C@H]1NCc2c(C1)cccc2)NC(C)(C)C
EC Number:
414-600-9
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
232.158g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
232.327g/mol
Monoisotopic Mass:
232.158g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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