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333779-45-6 | 4-(2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CAS No: 333779-45-6 Catalog No: AG00IN9X MDL No:MFCD00785422
Product Description
Catalog Number:
AG00IN9X
Chemical Name:
4-(2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CAS Number:
333779-45-6
Molecular Formula:
C20H20N2O3
Molecular Weight:
336.3844
MDL Number:
MFCD00785422
IUPAC Name:
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
InChI:
InChI=1S/C20H20N2O3/c1-11-13(9-21)18(12-4-5-16-17(6-12)25-10-24-16)19-14(22-11)7-20(2,3)8-15(19)23/h4-6,18,22H,7-8,10H2,1-3H3
InChI Key:
YRVJWAPWCXECOV-UHFFFAOYSA-N
SMILES:
N#CC1=C(C)NC2=C(C1c1ccc3c(c1)OCO3)C(=O)CC(C2)(C)C
Properties
Complexity:
725
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.147g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
336.391g/mol
Monoisotopic Mass:
336.147g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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