6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C24H27N5O4 — CID 134451147

About 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451147) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 134451147
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1C#CCO
• InChI: InChI=1S/C24H27N5O4/c1-27-19(8-5-15-30)21-22(26-27)23(32)29(17-25-21)16-24(33)11-13-28(14-12-24)20(31)10-9-18-6-3-2-4-7-18/h2-4,6-7,17,30,33H,9-16H2,1H3
• InChIKey: XTIUVWDTSWMECZ-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 113.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451147) is 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1C#CCO.

What is the InChIKey of 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is XTIUVWDTSWMECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-27-19(8-5-15-30)21-22(26-27)23(32)29(17-25-21)16-24(33)11-13-28(14-12-24)20(31)10-9-18-6-3-2-4-7-18/h2-4,6-7,17,30,33H,9-16H2,1H3.

What are the key properties of 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 449.51 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).