(3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C21H21N3O3 — CID 97279115

About (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 97279115) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 97279115
• Molecular Formula: C21H21N3O3
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.16
• IUPAC Name: (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: Cc1c(CNC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)oc2ccccc12
• InChI: InChI=1S/C21H21N3O3/c1-14-17-7-2-3-8-18(17)27-19(14)11-23-21(26)15-10-20(25)24(12-15)13-16-6-4-5-9-22-16/h2-9,15H,10-13H2,1H3,(H,23,26)/t15-/m0/s1
• InChIKey: RIYZCUJMZUJCTG-HNNXBMFYSA-N
• XLogP: 2.80
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 97279115) is (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1c(CNC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)oc2ccccc12.

What is the InChIKey of (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is RIYZCUJMZUJCTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-17-7-2-3-8-18(17)27-19(14)11-23-21(26)15-10-20(25)24(12-15)13-16-6-4-5-9-22-16/h2-9,15H,10-13H2,1H3,(H,23,26)/t15-/m0/s1.

What are the key properties of (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

(3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97279115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).