1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide

C22H27N3O5 — CID 172661146

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 172661146) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 172661146
• Molecular Formula: C22H27N3O5
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CCn2ccc(C)c(C(=O)NCC3CCC(=O)N3)c2=O)cc1OC
• InChI: InChI=1S/C22H27N3O5/c1-14-8-10-25(11-9-15-4-6-17(29-2)18(12-15)30-3)22(28)20(14)21(27)23-13-16-5-7-19(26)24-16/h4,6,8,10,12,16H,5,7,9,11,13H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: AZKSIZMZJBBIEK-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide (CID 172661146) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide is COc1ccc(CCn2ccc(C)c(C(=O)NCC3CCC(=O)N3)c2=O)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide?

The InChIKey is AZKSIZMZJBBIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-14-8-10-25(11-9-15-4-6-17(29-2)18(12-15)30-3)22(28)20(14)21(27)23-13-16-5-7-19(26)24-16/h4,6,8,10,12,16H,5,7,9,11,13H2,1-3H3,(H,23,27)(H,24,26).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 172661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).