4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide

C30H36N6O4 — CID 136985293

About 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide

4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide (PubChem CID 136985293) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
• PubChem CID: 136985293
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CCN(c5ccc(C(=O)NO)cc5)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C30H36N6O4/c1-4-6-24-26-27(35(3)33-24)30(38)32-28(31-26)23-18-20(7-12-25(23)40-5-2)17-19-13-15-36(16-14-19)22-10-8-21(9-11-22)29(37)34-39/h7-12,18-19,39H,4-6,13-17H2,1-3H3,(H,34,37)(H,31,32,38)
• InChIKey: RMPUWVRSXCDITG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 125.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide?

The IUPAC name of 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide (CID 136985293) is 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide?

The canonical SMILES for 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CCN(c5ccc(C(=O)NO)cc5)CC4)ccc3OCC)nc12.

What is the InChIKey of 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide?

The InChIKey is RMPUWVRSXCDITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-4-6-24-26-27(35(3)33-24)30(38)32-28(31-26)23-18-20(7-12-25(23)40-5-2)17-19-13-15-36(16-14-19)22-10-8-21(9-11-22)29(37)34-39/h7-12,18-19,39H,4-6,13-17H2,1-3H3,(H,34,37)(H,31,32,38).

What are the key properties of 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide?

4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide has a molecular weight of 544.66 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide is sourced from PubChem (CID 136985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).