6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide

C21H24N6O2 — CID 175850852

IUPAC6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3)CC2)c(C)n1
InChIInChI=1S/C21H24N6O2/c1-14-19(6-5-17(24-14)21(29)22-2)27-9-7-26(8-10-27)13-15-3-4-16-18(11-15)25-20(28)12-23-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,29)(H,25,28)/i2D3
InChIKeyBIZPTEFCTLBFPW-BMSJAHLVSA-N
MW395.48 g/mol
LogP1.31
Rot. Bonds5

About 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide

6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide (PubChem CID 175850852) has the molecular formula C21H24N6O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide
PubChem CID175850852
Molecular FormulaC21H24N6O2
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3)CC2)c(C)n1
InChIInChI=1S/C21H24N6O2/c1-14-19(6-5-17(24-14)21(29)22-2)27-9-7-26(8-10-27)13-15-3-4-16-18(11-15)25-20(28)12-23-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,29)(H,25,28)/i2D3
InChIKeyBIZPTEFCTLBFPW-BMSJAHLVSA-N
XLogP1.31
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The IUPAC name of 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide (CID 175850852) is 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide is [2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(Cc3ccc4ncc(=O)[nH]c4c3)CC2)c(C)n1.
What is the InChIKey of 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide?
The InChIKey is BIZPTEFCTLBFPW-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-19(6-5-17(24-14)21(29)22-2)27-9-7-26(8-10-27)13-15-3-4-16-18(11-15)25-20(28)12-23-16/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,29)(H,25,28)/i2D3.
What are the key properties of 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide?
6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-[(3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-(trideuteriomethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).