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

C44H47N5O4 — CID 44535505

IUPAC2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-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(C(c5ccccc5)c5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C44H47N5O4/c1-52-35-16-17-38-37(29-35)36(18-21-45-38)39(50)30-47-22-19-34(20-23-47)46-44(51)43(41-28-33-14-8-9-15-40(33)53-41)49-26-24-48(25-27-49)42(31-10-4-2-5-11-31)32-12-6-3-7-13-32/h2-18,21,28-29,34,39,42-43,50H,19-20,22-27,30H2,1H3,(H,46,51)/t39-,43?/m0/s1
InChIKeyDYYLJIKLFBCHTO-SMYVUZNOSA-N
MW709.89 g/mol
LogP6.75
Rot. Bonds11

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

2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535505) has the molecular formula C44H47N5O4 and a molecular weight of 709.89 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
PubChem CID44535505
Molecular FormulaC44H47N5O4
Molecular Weight709.89 g/mol
Exact Mass709.36
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-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(C(c5ccccc5)c5ccccc5)CC4)CC3)c2c1
InChIInChI=1S/C44H47N5O4/c1-52-35-16-17-38-37(29-35)36(18-21-45-38)39(50)30-47-22-19-34(20-23-47)46-44(51)43(41-28-33-14-8-9-15-40(33)53-41)49-26-24-48(25-27-49)42(31-10-4-2-5-11-31)32-12-6-3-7-13-32/h2-18,21,28-29,34,39,42-43,50H,19-20,22-27,30H2,1H3,(H,46,51)/t39-,43?/m0/s1
InChIKeyDYYLJIKLFBCHTO-SMYVUZNOSA-N
XLogP6.75
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-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-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535505) is 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-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(C(c5ccccc5)c5ccccc5)CC4)CC3)c2c1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
The InChIKey is DYYLJIKLFBCHTO-SMYVUZNOSA-N. The full InChI is InChI=1S/C44H47N5O4/c1-52-35-16-17-38-37(29-35)36(18-21-45-38)39(50)30-47-22-19-34(20-23-47)46-44(51)43(41-28-33-14-8-9-15-40(33)53-41)49-26-24-48(25-27-49)42(31-10-4-2-5-11-31)32-12-6-3-7-13-32/h2-18,21,28-29,34,39,42-43,50H,19-20,22-27,30H2,1H3,(H,46,51)/t39-,43?/m0/s1.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?
2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 709.89 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).