2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

C38H43N5O5 — CID 44535506

About 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 44535506) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
• PubChem CID: 44535506
• Molecular Formula: C38H43N5O5
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.33
• IUPAC Name: 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccccc5OC)CC4)CC3)c2c1
• InChI: InChI=1S/C38H43N5O5/c1-46-28-11-12-31-30(24-28)29(13-16-39-31)33(44)25-41-17-14-27(15-18-41)40-38(45)37(36-23-26-7-3-5-9-34(26)48-36)43-21-19-42(20-22-43)32-8-4-6-10-35(32)47-2/h3-13,16,23-24,27,33,37,44H,14-15,17-22,25H2,1-2H3,(H,40,45)/t33-,37?/m0/s1
• InChIKey: NXBWPAZUEFONEN-AYZYUMGXSA-N
• XLogP: 5.18
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?

The IUPAC name of 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (CID 44535506) is 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?

The canonical SMILES for 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccccc5OC)CC4)CC3)c2c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?

The InChIKey is NXBWPAZUEFONEN-AYZYUMGXSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-46-28-11-12-31-30(24-28)29(13-16-39-31)33(44)25-41-17-14-27(15-18-41)40-38(45)37(36-23-26-7-3-5-9-34(26)48-36)43-21-19-42(20-22-43)32-8-4-6-10-35(32)47-2/h3-13,16,23-24,27,33,37,44H,14-15,17-22,25H2,1-2H3,(H,40,45)/t33-,37?/m0/s1.

What are the key properties of 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?

2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 649.79 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 44535506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).