3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one

C23H21N5O3 — CID 92555986

About 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one

3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one (PubChem CID 92555986) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• PubChem CID: 92555986
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• SMILES: Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(-c3nccc4ccccc34)o2)c(=O)n1C
• InChI: InChI=1S/C23H21N5O3/c1-14-9-10-17(22(29)27(14)2)23(30)28-13-5-8-18(28)20-25-26-21(31-20)19-16-7-4-3-6-15(16)11-12-24-19/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3/t18-/m0/s1
• InChIKey: PJPSHRUXJTYFAS-SFHVURJKSA-N
• XLogP: 3.27
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one?

The IUPAC name of 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one (CID 92555986) is 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one.

What is the SMILES notation for 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one?

The canonical SMILES for 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one is Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(-c3nccc4ccccc34)o2)c(=O)n1C.

What is the InChIKey of 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one?

The InChIKey is PJPSHRUXJTYFAS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-9-10-17(22(29)27(14)2)23(30)28-13-5-8-18(28)20-25-26-21(31-20)19-16-7-4-3-6-15(16)11-12-24-19/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3/t18-/m0/s1.

What are the key properties of 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one?

3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 92555986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).