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

C38H37N3O3 — CID 4575778

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

2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4575778) has the molecular formula C38H37N3O3 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4575778
• Molecular Formula: C38H37N3O3
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4cccc5ccccc45)C4=C3C(=O)CC(C)(C)C4)c2C)cc1
• InChI: InChI=1S/C38H37N3O3/c1-23-17-26(22-44-28-15-13-27(43-5)14-16-28)24(2)30(18-23)35-31(21-39)37(40)41(33-19-38(3,4)20-34(42)36(33)35)32-12-8-10-25-9-6-7-11-29(25)32/h6-18,35H,19-20,22,40H2,1-5H3
• InChIKey: HPINZPXRAZEFPT-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4575778) is 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4cccc5ccccc45)C4=C3C(=O)CC(C)(C)C4)c2C)cc1.

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

The InChIKey is HPINZPXRAZEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O3/c1-23-17-26(22-44-28-15-13-27(43-5)14-16-28)24(2)30(18-23)35-31(21-39)37(40)41(33-19-38(3,4)20-34(42)36(33)35)32-12-8-10-25-9-6-7-11-29(25)32/h6-18,35H,19-20,22,40H2,1-5H3.

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

2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 583.73 g/mol, XLogP of 7.99, 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-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4575778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).