2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H26F3N3O5 — CID 162679212

IUPAC2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccc(OC(F)(F)F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIInChI=1S/C27H26F3N3O5/c1-26(2)11-18-23(19(34)12-26)22(14-9-20(36-3)24(35)21(10-14)37-4)17(13-31)25(32)33(18)15-5-7-16(8-6-15)38-27(28,29)30/h5-10,22,35H,11-12,32H2,1-4H3
InChIKeyVNKQJNRWXFTZHT-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.25
Rot. Bonds5

About 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 162679212) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID162679212
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccc(OC(F)(F)F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O
InChIInChI=1S/C27H26F3N3O5/c1-26(2)11-18-23(19(34)12-26)22(14-9-20(36-3)24(35)21(10-14)37-4)17(13-31)25(32)33(18)15-5-7-16(8-6-15)38-27(28,29)30/h5-10,22,35H,11-12,32H2,1-4H3
InChIKeyVNKQJNRWXFTZHT-UHFFFAOYSA-N
XLogP5.25
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 166450578
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 166450629
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435
2-amino-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile;ethanol
CID 90484539
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
(4R)-2-amino-1-(2,6-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045928
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3157948
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 162679212) is 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3ccc(OC(F)(F)F)cc3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is VNKQJNRWXFTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-26(2)11-18-23(19(34)12-26)22(14-9-20(36-3)24(35)21(10-14)37-4)17(13-31)25(32)33(18)15-5-7-16(8-6-15)38-27(28,29)30/h5-10,22,35H,11-12,32H2,1-4H3.
What are the key properties of 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 529.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 162679212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).