2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C36H39N3O2 — CID 4589423

About 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4589423) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4589423
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCc1ccc(N2C(N)=C(C#N)C(c3cc(COc4ccc(C)cc4)c(C)cc3C)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C36H39N3O2/c1-7-25-10-12-27(13-11-25)39-31-18-36(5,6)19-32(40)34(31)33(30(20-37)35(39)38)29-17-26(23(3)16-24(29)4)21-41-28-14-8-22(2)9-15-28/h8-17,33H,7,18-19,21,38H2,1-6H3
• InChIKey: RLOYXDNZIJRDSV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4589423) is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCc1ccc(N2C(N)=C(C#N)C(c3cc(COc4ccc(C)cc4)c(C)cc3C)C3=C2CC(C)(C)CC3=O)cc1.

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

The InChIKey is RLOYXDNZIJRDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-7-25-10-12-27(13-11-25)39-31-18-36(5,6)19-32(40)34(31)33(30(20-37)35(39)38)29-17-26(23(3)16-24(29)4)21-41-28-14-8-22(2)9-15-28/h8-17,33H,7,18-19,21,38H2,1-6H3.

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 545.73 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-1-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4589423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).