4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid

C24H27N3O5 — CID 54588682

About 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 54588682) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
• PubChem CID: 54588682
• Molecular Formula: C24H27N3O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.20
• IUPAC Name: 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
• SMILES: COc1cccc(CNC(=O)C(C)(C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)c1
• InChI: InChI=1S/C24H27N3O5/c1-14-19(22(28)29)21(25)20-17(27-14)9-6-10-18(20)32-13-24(2,3)23(30)26-12-15-7-5-8-16(11-15)31-4/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)
• InChIKey: JJSLFBXGXWAMQZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?

The IUPAC name of 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid (CID 54588682) is 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid.

What is the SMILES notation for 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?

The canonical SMILES for 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid is COc1cccc(CNC(=O)C(C)(C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)c1.

What is the InChIKey of 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?

The InChIKey is JJSLFBXGXWAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-14-19(22(28)29)21(25)20-17(27-14)9-6-10-18(20)32-13-24(2,3)23(30)26-12-15-7-5-8-16(11-15)31-4/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29).

What are the key properties of 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?

4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[3-[(3-methoxyphenyl)methylamino]-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).