4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide

C21H27N3O2 — CID 97138379

About 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide

4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 97138379) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 97138379
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(C(=O)NCCN2CC[C@@H](c3ccccc3C)C2)c(=O)[nH]1
• InChI: InChI=1S/C21H27N3O2/c1-14-6-4-5-7-18(14)17-8-10-24(13-17)11-9-22-20(25)19-15(2)12-16(3)23-21(19)26/h4-7,12,17H,8-11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1
• InChIKey: YPIBODBBBXWNHT-QGZVFWFLSA-N
• XLogP: 2.52
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide (CID 97138379) is 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide is Cc1cc(C)c(C(=O)NCCN2CC[C@@H](c3ccccc3C)C2)c(=O)[nH]1.

What is the InChIKey of 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is YPIBODBBBXWNHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-6-4-5-7-18(14)17-8-10-24(13-17)11-9-22-20(25)19-15(2)12-16(3)23-21(19)26/h4-7,12,17H,8-11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1.

What are the key properties of 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide?

4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-N-[2-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 97138379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).