2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide

C31H35N5O3 — CID 23878242

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide (PubChem CID 23878242) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide
• PubChem CID: 23878242
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccccc3n(CN3CCCCC3c3cccnc3)c2=O)c1
• InChI: InChI=1S/C31H35N5O3/c1-21(2)24-14-13-22(3)17-28(24)39-19-29(37)34-30-31(38)36(27-12-5-4-10-25(27)33-30)20-35-16-7-6-11-26(35)23-9-8-15-32-18-23/h4-5,8-10,12-15,17-18,21,26H,6-7,11,16,19-20H2,1-3H3,(H,33,34,37)
• InChIKey: GKQNDWAJIAOPTP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide?

The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide (CID 23878242) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide.

What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide?

The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2nc3ccccc3n(CN3CCCCC3c3cccnc3)c2=O)c1.

What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide?

The InChIKey is GKQNDWAJIAOPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21(2)24-14-13-22(3)17-28(24)39-19-29(37)34-30-31(38)36(27-12-5-4-10-25(27)33-30)20-35-16-7-6-11-26(35)23-9-8-15-32-18-23/h4-5,8-10,12-15,17-18,21,26H,6-7,11,16,19-20H2,1-3H3,(H,33,34,37).

What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide?

2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-oxo-4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 23878242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).