1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone

C24H26N7O2+ — CID 147349266

IUPAC1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
SMILESCn1cc(-c2cc3cc(CC(=O)c4ccnc(N5CC[N+](C)(O)CC5)c4)ncc3cn2)cn1
InChIInChI=1S/C24H26N7O2/c1-29-16-20(15-28-29)22-10-18-9-21(26-13-19(18)14-27-22)12-23(32)17-3-4-25-24(11-17)30-5-7-31(2,33)8-6-30/h3-4,9-11,13-16,33H,5-8,12H2,1-2H3/q+1
InChIKeyXMFJSTOPRCEQTL-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone

1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone (PubChem CID 147349266) has the molecular formula C24H26N7O2+ and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
PubChem CID147349266
Molecular FormulaC24H26N7O2+
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
SMILESCn1cc(-c2cc3cc(CC(=O)c4ccnc(N5CC[N+](C)(O)CC5)c4)ncc3cn2)cn1
InChIInChI=1S/C24H26N7O2/c1-29-16-20(15-28-29)22-10-18-9-21(26-13-19(18)14-27-22)12-23(32)17-3-4-25-24(11-17)30-5-7-31(2,33)8-6-30/h3-4,9-11,13-16,33H,5-8,12H2,1-2H3/q+1
InChIKeyXMFJSTOPRCEQTL-UHFFFAOYSA-N
XLogP2.51
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The IUPAC name of 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) is 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone is Cn1cc(-c2cc3cc(CC(=O)c4ccnc(N5CC[N+](C)(O)CC5)c4)ncc3cn2)cn1.
What is the InChIKey of 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
The InChIKey is XMFJSTOPRCEQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N7O2/c1-29-16-20(15-28-29)22-10-18-9-21(26-13-19(18)14-27-22)12-23(32)17-3-4-25-24(11-17)30-5-7-31(2,33)8-6-30/h3-4,9-11,13-16,33H,5-8,12H2,1-2H3/q+1.
What are the key properties of 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone?
1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone has a molecular weight of 444.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 147349266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).