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

C38H37N3O2 — CID 4123250

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4123250) has the molecular formula C38H37N3O2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4123250
• Molecular Formula: C38H37N3O2
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4cccc5ccccc45)C4=C3C(=O)CC(C)(C)C4)c(C)cc2C)cc1
• InChI: InChI=1S/C38H37N3O2/c1-23-13-15-28(16-14-23)43-22-27-18-30(25(3)17-24(27)2)35-31(21-39)37(40)41(33-19-38(4,5)20-34(42)36(33)35)32-12-8-10-26-9-6-7-11-29(26)32/h6-18,35H,19-20,22,40H2,1-5H3
• InChIKey: FZXSWPHKGWIXCJ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	8.28
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]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4123250) is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-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-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4cccc5ccccc45)C4=C3C(=O)CC(C)(C)C4)c(C)cc2C)cc1.

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

The InChIKey is FZXSWPHKGWIXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O2/c1-23-13-15-28(16-14-23)43-22-27-18-30(25(3)17-24(27)2)35-31(21-39)37(40)41(33-19-38(4,5)20-34(42)36(33)35)32-12-8-10-26-9-6-7-11-29(26)32/h6-18,35H,19-20,22,40H2,1-5H3.

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 567.73 g/mol, XLogP of 8.28, 5 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]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).