2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H34BrN3O3 — CID 4605518

About 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4605518) has the molecular formula C34H34BrN3O3 and a molecular weight of 612.57 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4605518
• Molecular Formula: C34H34BrN3O3
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.18
• IUPAC Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccccc4Br)c3C)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C34H34BrN3O3/c1-20-14-22(19-41-30-9-7-6-8-27(30)35)21(2)25(15-20)31-26(18-36)33(37)38(23-10-12-24(40-5)13-11-23)28-16-34(3,4)17-29(39)32(28)31/h6-15,31H,16-17,19,37H2,1-5H3
• InChIKey: ZYPXXAJLRZHLHU-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4605518) is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(COc4ccccc4Br)c3C)C3=C2CC(C)(C)CC3=O)cc1.

What is the InChIKey of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is ZYPXXAJLRZHLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN3O3/c1-20-14-22(19-41-30-9-7-6-8-27(30)35)21(2)25(15-20)31-26(18-36)33(37)38(23-10-12-24(40-5)13-11-23)28-16-34(3,4)17-29(39)32(28)31/h6-15,31H,16-17,19,37H2,1-5H3.

What are the key properties of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 612.57 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4605518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).