6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H31N8O+ — CID 164817358

About 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 164817358) has the molecular formula C31H31N8O+ and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 164817358
• Molecular Formula: C31H31N8O+
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.26
• IUPAC Name: 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CC[n+]1ccc(-c2cc(-c3ccc(N4CCN(Cc5ccc(OC)nc5)CC4)nc3)c3c(C#N)cnn3c2)cc1
• InChI: InChI=1S/C31H31N8O/c1-3-36-10-8-24(9-11-36)26-16-28(31-27(17-32)20-35-39(31)22-26)25-5-6-29(33-19-25)38-14-12-37(13-15-38)21-23-4-7-30(40-2)34-18-23/h4-11,16,18-20,22H,3,12-15,21H2,1-2H3/q+1
• InChIKey: DIIGZPGVFXQYQQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 86.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 164817358) is 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CC[n+]1ccc(-c2cc(-c3ccc(N4CCN(Cc5ccc(OC)nc5)CC4)nc3)c3c(C#N)cnn3c2)cc1.

What is the InChIKey of 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is DIIGZPGVFXQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N8O/c1-3-36-10-8-24(9-11-36)26-16-28(31-27(17-32)20-35-39(31)22-26)25-5-6-29(33-19-25)38-14-12-37(13-15-38)21-23-4-7-30(40-2)34-18-23/h4-11,16,18-20,22H,3,12-15,21H2,1-2H3/q+1.

What are the key properties of 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 531.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-ethylpyridin-1-ium-4-yl)-4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 164817358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).