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

C38H43N5O4 — CID 44535503

IUPAC2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-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)N4CCN(Cc5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C38H43N5O4/c1-46-30-11-12-33-32(24-30)31(13-16-39-33)34(44)26-41-17-14-29(15-18-41)40-38(45)37(36-23-28-9-5-6-10-35(28)47-36)43-21-19-42(20-22-43)25-27-7-3-2-4-8-27/h2-13,16,23-24,29,34,37,44H,14-15,17-22,25-26H2,1H3,(H,40,45)/t34-,37?/m0/s1
InChIKeyKWOJGLWJTMKOGT-ZTPFDXHGSA-N
MW633.79 g/mol
LogP5.16
Rot. Bonds10

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

2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535503) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-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-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
PubChem CID44535503
Molecular FormulaC38H43N5O4
Molecular Weight633.79 g/mol
Exact Mass633.33
IUPAC Name2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-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)N4CCN(Cc5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C38H43N5O4/c1-46-30-11-12-33-32(24-30)31(13-16-39-33)34(44)26-41-17-14-29(15-18-41)40-38(45)37(36-23-28-9-5-6-10-35(28)47-36)43-21-19-42(20-22-43)25-27-7-3-2-4-8-27/h2-13,16,23-24,29,34,37,44H,14-15,17-22,25-26H2,1H3,(H,40,45)/t34-,37?/m0/s1
InChIKeyKWOJGLWJTMKOGT-ZTPFDXHGSA-N
XLogP5.16
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-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-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535503) is 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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)N4CCN(Cc5ccccc5)CC4)CC3)c2c1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The InChIKey is KWOJGLWJTMKOGT-ZTPFDXHGSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-46-30-11-12-33-32(24-30)31(13-16-39-33)34(44)26-41-17-14-29(15-18-41)40-38(45)37(36-23-28-9-5-6-10-35(28)47-36)43-21-19-42(20-22-43)25-27-7-3-2-4-8-27/h2-13,16,23-24,29,34,37,44H,14-15,17-22,25-26H2,1H3,(H,40,45)/t34-,37?/m0/s1.
What are the key properties of 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 633.79 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).