N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide

C37H36N6O2 — CID 10312254

IUPACN-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C37H36N6O2/c1-25(44)38-20-17-26-13-16-31-33(23-26)40-36(35(39-31)28-7-3-2-4-8-28)29-14-11-27(12-15-29)24-42-21-18-30(19-22-42)43-34-10-6-5-9-32(34)41-37(43)45/h2-16,23,30H,17-22,24H2,1H3,(H,38,44)(H,41,45)
InChIKeyWBQOSVKOVBGMJX-UHFFFAOYSA-N
MW596.74 g/mol
LogP6.12
Rot. Bonds8

About N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide

N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide (PubChem CID 10312254) has the molecular formula C37H36N6O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide
PubChem CID10312254
Molecular FormulaC37H36N6O2
Molecular Weight596.74 g/mol
Exact Mass596.29
IUPAC NameN-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C37H36N6O2/c1-25(44)38-20-17-26-13-16-31-33(23-26)40-36(35(39-31)28-7-3-2-4-8-28)29-14-11-27(12-15-29)24-42-21-18-30(19-22-42)43-34-10-6-5-9-32(34)41-37(43)45/h2-16,23,30H,17-22,24H2,1H3,(H,38,44)(H,41,45)
InChIKeyWBQOSVKOVBGMJX-UHFFFAOYSA-N
XLogP6.12
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide (CID 10312254) is N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide is CC(=O)NCCc1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1.
What is the InChIKey of N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide?
The InChIKey is WBQOSVKOVBGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O2/c1-25(44)38-20-17-26-13-16-31-33(23-26)40-36(35(39-31)28-7-3-2-4-8-28)29-14-11-27(12-15-29)24-42-21-18-30(19-22-42)43-34-10-6-5-9-32(34)41-37(43)45/h2-16,23,30H,17-22,24H2,1H3,(H,38,44)(H,41,45).
What are the key properties of N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide?
N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide has a molecular weight of 596.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxalin-6-yl]ethyl]acetamide is sourced from PubChem (CID 10312254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).