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

C39H44N4O4 — CID 44535512

IUPAC2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCC(Cc5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C39H44N4O4/c1-46-31-11-12-34-33(25-31)32(13-18-40-34)35(44)26-42-19-16-30(17-20-42)41-39(45)38(37-24-29-9-5-6-10-36(29)47-37)43-21-14-28(15-22-43)23-27-7-3-2-4-8-27/h2-13,18,24-25,28,30,35,38,44H,14-17,19-23,26H2,1H3,(H,41,45)/t35-,38?/m0/s1
InChIKeyQYTSWYPEPUQVCC-VYXSRHMVSA-N
MW632.81 g/mol
LogP6.30
Rot. Bonds10

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

2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535512) has the molecular formula C39H44N4O4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
PubChem CID44535512
Molecular FormulaC39H44N4O4
Molecular Weight632.81 g/mol
Exact Mass632.34
IUPAC Name2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCC(Cc5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C39H44N4O4/c1-46-31-11-12-34-33(25-31)32(13-18-40-34)35(44)26-42-19-16-30(17-20-42)41-39(45)38(37-24-29-9-5-6-10-36(29)47-37)43-21-14-28(15-22-43)23-27-7-3-2-4-8-27/h2-13,18,24-25,28,30,35,38,44H,14-17,19-23,26H2,1H3,(H,41,45)/t35-,38?/m0/s1
InChIKeyQYTSWYPEPUQVCC-VYXSRHMVSA-N
XLogP6.30
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535512) is 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCC(Cc5ccccc5)CC4)CC3)c2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The InChIKey is QYTSWYPEPUQVCC-VYXSRHMVSA-N. The full InChI is InChI=1S/C39H44N4O4/c1-46-31-11-12-34-33(25-31)32(13-18-40-34)35(44)26-42-19-16-30(17-20-42)41-39(45)38(37-24-29-9-5-6-10-36(29)47-37)43-21-14-28(15-22-43)23-27-7-3-2-4-8-27/h2-13,18,24-25,28,30,35,38,44H,14-17,19-23,26H2,1H3,(H,41,45)/t35-,38?/m0/s1.
What are the key properties of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 632.81 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-2-(4-benzylpiperidin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).