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

C32H29Cl2N3O3 — CID 4589424

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

2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4589424) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4589424
• Molecular Formula: C32H29Cl2N3O3
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(Cl)c(Cl)c4)C4=C3C(=O)CCC4)c2C)cc1
• InChI: InChI=1S/C32H29Cl2N3O3/c1-18-13-20(17-40-23-10-8-22(39-3)9-11-23)19(2)24(14-18)30-25(16-35)32(36)37(21-7-12-26(33)27(34)15-21)28-5-4-6-29(38)31(28)30/h7-15,30H,4-6,17,36H2,1-3H3
• InChIKey: RCVHISHTQHPTMN-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 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) is 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(Cl)c(Cl)c4)C4=C3C(=O)CCC4)c2C)cc1.

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

The InChIKey is RCVHISHTQHPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O3/c1-18-13-20(17-40-23-10-8-22(39-3)9-11-23)19(2)24(14-18)30-25(16-35)32(36)37(21-7-12-26(33)27(34)15-21)28-5-4-6-29(38)31(28)30/h7-15,30H,4-6,17,36H2,1-3H3.

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

2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 574.51 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3,4-dichlorophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).