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

C32H29BrClN3O2 — CID 3280102

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

2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3280102) has the molecular formula C32H29BrClN3O2 and a molecular weight of 602.96 g/mol. Its IUPAC name is 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3280102
• Molecular Formula: C32H29BrClN3O2
• Molecular Weight: 602.96 g/mol
• Exact Mass: 601.11
• IUPAC Name: 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C32H29BrClN3O2/c1-18-13-19(2)23(15-21(18)17-39-29-12-11-22(34)14-20(29)3)30-24(16-35)32(36)37(26-8-5-4-7-25(26)33)27-9-6-10-28(38)31(27)30/h4-5,7-8,11-15,30H,6,9-10,17,36H2,1-3H3
• InChIKey: FGGSOVBRJOEVOF-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.96
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3280102) is 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccccc3Br)C3=C2C(=O)CCC3)cc1COc1ccc(Cl)cc1C.

What is the InChIKey of 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is FGGSOVBRJOEVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClN3O2/c1-18-13-19(2)23(15-21(18)17-39-29-12-11-22(34)14-20(29)3)30-24(16-35)32(36)37(26-8-5-4-7-25(26)33)27-9-6-10-28(38)31(27)30/h4-5,7-8,11-15,30H,6,9-10,17,36H2,1-3H3.

What are the key properties of 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 602.96 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-bromophenyl)-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3280102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).