2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H32BrN3O2 — CID 4644622

IUPAC2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1
InChIInChI=1S/C33H32BrN3O2/c1-4-22-8-12-25(13-9-22)37-29-6-5-7-30(38)32(29)31(28(18-35)33(37)36)27-17-20(2)16-23(21(27)3)19-39-26-14-10-24(34)11-15-26/h8-17,31H,4-7,19,36H2,1-3H3
InChIKeyDXWIUDQIJCXXTM-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.51
Rot. Bonds6

About 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4644622) has the molecular formula C33H32BrN3O2 and a molecular weight of 582.54 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4644622
Molecular FormulaC33H32BrN3O2
Molecular Weight582.54 g/mol
Exact Mass581.17
IUPAC Name2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1
InChIInChI=1S/C33H32BrN3O2/c1-4-22-8-12-25(13-9-22)37-29-6-5-7-30(38)32(29)31(28(18-35)33(37)36)27-17-20(2)16-23(21(27)3)19-39-26-14-10-24(34)11-15-26/h8-17,31H,4-7,19,36H2,1-3H3
InChIKeyDXWIUDQIJCXXTM-UHFFFAOYSA-N
XLogP7.51
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3633650
2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5059652
2-amino-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3502687
2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4129942
2-amino-1-(4-bromophenyl)-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5158904
2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4523067
2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4589424
2-amino-1-(5-chloro-2-methylphenyl)-4-[2,5-dimethyl-3-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4246107
2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(3-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3492307
2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-1-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4230679
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4165412
2-amino-1-(4-fluoro-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5055690

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4644622) is 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccc(Br)cc4)c3C)C3=C2CCCC3=O)cc1.
What is the InChIKey of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DXWIUDQIJCXXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN3O2/c1-4-22-8-12-25(13-9-22)37-29-6-5-7-30(38)32(29)31(28(18-35)33(37)36)27-17-20(2)16-23(21(27)3)19-39-26-14-10-24(34)11-15-26/h8-17,31H,4-7,19,36H2,1-3H3.
What are the key properties of 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 582.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4644622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).