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306286-94-2 | 2,7,7-trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CAS No: 306286-94-2 Catalog No: AG00IN7T MDL No:MFCD00785459
Product Description
Catalog Number:
AG00IN7T
Chemical Name:
2,7,7-trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CAS Number:
306286-94-2
Molecular Formula:
C18H19N3O
Molecular Weight:
293.3630
MDL Number:
MFCD00785459
IUPAC Name:
2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
InChI:
InChI=1S/C18H19N3O/c1-11-13(9-19)16(12-5-4-6-20-10-12)17-14(21-11)7-18(2,3)8-15(17)22/h4-6,10,16,21H,7-8H2,1-3H3
InChI Key:
ILPDBKNHQWMHEL-UHFFFAOYSA-N
SMILES:
N#CC1=C(C)NC2=C(C1c1cccnc1)C(=O)CC(C2)(C)C
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
293.37g/mol
Monoisotopic Mass:
293.153g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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