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

C37H41N5O4 — CID 44535504

IUPAC2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C37H41N5O4/c1-45-29-11-12-32-31(24-29)30(13-16-38-32)33(43)25-40-17-14-27(15-18-40)39-37(44)36(35-23-26-7-5-6-10-34(26)46-35)42-21-19-41(20-22-42)28-8-3-2-4-9-28/h2-13,16,23-24,27,33,36,43H,14-15,17-22,25H2,1H3,(H,39,44)/t33-,36?/m0/s1
InChIKeyDVIHZVCGTLUNKJ-LUEXLKCISA-N
MW619.77 g/mol
LogP5.17
Rot. Bonds9

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

2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 44535504) has the molecular formula C37H41N5O4 and a molecular weight of 619.77 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-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID44535504
Molecular FormulaC37H41N5O4
Molecular Weight619.77 g/mol
Exact Mass619.32
IUPAC Name2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C37H41N5O4/c1-45-29-11-12-32-31(24-29)30(13-16-38-32)33(43)25-40-17-14-27(15-18-40)39-37(44)36(35-23-26-7-5-6-10-34(26)46-35)42-21-19-41(20-22-42)28-8-3-2-4-9-28/h2-13,16,23-24,27,33,36,43H,14-15,17-22,25H2,1H3,(H,39,44)/t33-,36?/m0/s1
InChIKeyDVIHZVCGTLUNKJ-LUEXLKCISA-N
XLogP5.17
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenylpiperazin-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-phenylpiperazin-1-yl)acetamide (CID 44535504) is 2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5o4)N4CCN(c5ccccc5)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-phenylpiperazin-1-yl)acetamide?
The InChIKey is DVIHZVCGTLUNKJ-LUEXLKCISA-N. The full InChI is InChI=1S/C37H41N5O4/c1-45-29-11-12-32-31(24-29)30(13-16-38-32)33(43)25-40-17-14-27(15-18-40)39-37(44)36(35-23-26-7-5-6-10-34(26)46-35)42-21-19-41(20-22-42)28-8-3-2-4-9-28/h2-13,16,23-24,27,33,36,43H,14-15,17-22,25H2,1H3,(H,39,44)/t33-,36?/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-phenylpiperazin-1-yl)acetamide?
2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 619.77 g/mol, XLogP of 5.17, 9 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)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 44535504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).