2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C35H33N3O4 — CID 15235853

About 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 15235853) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 15235853
• Molecular Formula: C35H33N3O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.25
• IUPAC Name: 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2cccc3ncc(-c4ccc(C)cc4)cc23)C2=C(COC2=O)N1
• InChI: InChI=1S/C35H33N3O4/c1-22-12-14-25(15-13-22)26-18-28-27(10-7-11-29(28)36-19-26)32-31(23(2)37-30-21-42-35(40)33(30)32)34(39)41-17-16-38(3)20-24-8-5-4-6-9-24/h4-15,18-19,32,37H,16-17,20-21H2,1-3H3
• InChIKey: NCYJDFWNDJHBHF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 15235853) is 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2cccc3ncc(-c4ccc(C)cc4)cc23)C2=C(COC2=O)N1.

What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

The InChIKey is NCYJDFWNDJHBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-22-12-14-25(15-13-22)26-18-28-27(10-7-11-29(28)36-19-26)32-31(23(2)37-30-21-42-35(40)33(30)32)34(39)41-17-16-38(3)20-24-8-5-4-6-9-24/h4-15,18-19,32,37H,16-17,20-21H2,1-3H3.

What are the key properties of 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?

2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]ethyl 2-methyl-4-[3-(4-methylphenyl)quinolin-5-yl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 15235853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).