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

C33H32ClN3O2 — CID 4246107

About 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

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 (PubChem CID 4246107) has the molecular formula C33H32ClN3O2 and a molecular weight of 538.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4246107
• Molecular Formula: C33H32ClN3O2
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.22
• IUPAC Name: 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
• SMILES: Cc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4cc(Cl)ccc4C)C4=C3C(=O)CCC4)c2C)cc1
• InChI: InChI=1S/C33H32ClN3O2/c1-19-8-12-25(13-9-19)39-18-23-14-20(2)15-26(22(23)4)31-27(17-35)33(36)37(28-6-5-7-30(38)32(28)31)29-16-24(34)11-10-21(29)3/h8-16,31H,5-7,18,36H2,1-4H3
• InChIKey: OIWHCQAHSIUZCB-UHFFFAOYSA-N
• XLogP: 7.46
• 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	538.09
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4cc(Cl)ccc4C)C4=C3C(=O)CCC4)c2C)cc1.

What is the InChIKey of 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?

The InChIKey is OIWHCQAHSIUZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O2/c1-19-8-12-25(13-9-19)39-18-23-14-20(2)15-26(22(23)4)31-27(17-35)33(36)37(28-6-5-7-30(38)32(28)31)29-16-24(34)11-10-21(29)3/h8-16,31H,5-7,18,36H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 538.09 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4246107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).