2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide

C35H32N6O — CID 4275700

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
SMILESN#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42)
InChIKeyULVADSDUHSBICF-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.46
Rot. Bonds8

About 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide

2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide (PubChem CID 4275700) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
PubChem CID4275700
Molecular FormulaC35H32N6O
Molecular Weight552.68 g/mol
Exact Mass552.26
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
SMILESN#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42)
InChIKeyULVADSDUHSBICF-UHFFFAOYSA-N
XLogP5.46
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide (CID 4275700) is 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide is N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The InChIKey is ULVADSDUHSBICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42).
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide has a molecular weight of 552.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide is sourced from PubChem (CID 4275700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).