1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone

C24H27N8O+ — CID 162238500

IUPAC1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
SMILES[2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ncc4cn3)ccn2)CC1
InChIInChI=1S/C24H27N8O/c1-30-16-22(28-29-30)21-11-18-10-20(26-14-19(18)15-27-21)13-23(33)17-4-5-25-24(12-17)31-6-8-32(2,3)9-7-31/h4-5,10-12,14-16H,6-9,13H2,1-3H3/q+1/i2D3,3D3
InChIKeyAIAWKPKLBRBNNV-XERRXZQWSA-N
MW449.57 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone

1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone (PubChem CID 162238500) has the molecular formula C24H27N8O+ and a molecular weight of 449.57 g/mol. Its IUPAC name is 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
PubChem CID162238500
Molecular FormulaC24H27N8O+
Molecular Weight449.57 g/mol
Exact Mass449.27
IUPAC Name1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
SMILES[2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ncc4cn3)ccn2)CC1
InChIInChI=1S/C24H27N8O/c1-30-16-22(28-29-30)21-11-18-10-20(26-14-19(18)15-27-21)13-23(33)17-4-5-25-24(12-17)31-6-8-32(2,3)9-7-31/h4-5,10-12,14-16H,6-9,13H2,1-3H3/q+1/i2D3,3D3
InChIKeyAIAWKPKLBRBNNV-XERRXZQWSA-N
XLogP2.14
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 153226798
1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 147349266
2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-1-[2-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]ethanone
CID 149384314
1-[2-(1-methylpiperidin-4-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 159579940
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 160774844
N-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]-2-[4-(trideuteriomethyl)piperazin-1-yl]pyridine-4-carboxamide
CID 138591723
2-[6-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-oxoethyl]-2,7-naphthyridin-3-yl]-1,3-thiazole-5-carboxamide
CID 157489149
1-cyclopropyl-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 158116535
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]ethanone
CID 147183577
2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-N-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138589569
2-[6-[6-(dimethylamino)pyrazin-2-yl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 158985268
2-[6-[5-(dimethylamino)-3-pyridinyl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 159696630

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The IUPAC name of 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone (CID 162238500) is 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone is [2H]C([2H])([2H])[N+]1(C([2H])([2H])[2H])CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ncc4cn3)ccn2)CC1.
What is the InChIKey of 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The InChIKey is AIAWKPKLBRBNNV-XERRXZQWSA-N. The full InChI is InChI=1S/C24H27N8O/c1-30-16-22(28-29-30)21-11-18-10-20(26-14-19(18)15-27-21)13-23(33)17-4-5-25-24(12-17)31-6-8-32(2,3)9-7-31/h4-5,10-12,14-16H,6-9,13H2,1-3H3/q+1/i2D3,3D3.
What are the key properties of 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone has a molecular weight of 449.57 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 162238500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).