3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride

C26H34ClN7O4 — CID 66754298

About 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride

3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride (PubChem CID 66754298) has the molecular formula C26H34ClN7O4 and a molecular weight of 544.06 g/mol. Its IUPAC name is 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
• PubChem CID: 66754298
• Molecular Formula: C26H34ClN7O4
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
• SMILES: CNC(=O)c1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1.Cl
• InChI: InChI=1S/C26H33N7O4.ClH/c1-16(2)10-12-32-21-22(29-25(32)31-11-6-9-19(27)14-31)30(4)26(37)33(24(21)36)15-20(34)17-7-5-8-18(13-17)23(35)28-3;/h5,7-8,10,13,19H,6,9,11-12,14-15,27H2,1-4H3,(H,28,35);1H
• InChIKey: JYJFZQFJQZGPOF-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 137.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride?

The IUPAC name of 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride (CID 66754298) is 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride?

The canonical SMILES for 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride is CNC(=O)c1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1.Cl.

What is the InChIKey of 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride?

The InChIKey is JYJFZQFJQZGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4.ClH/c1-16(2)10-12-32-21-22(29-25(32)31-11-6-9-19(27)14-31)30(4)26(37)33(24(21)36)15-20(34)17-7-5-8-18(13-17)23(35)28-3;/h5,7-8,10,13,19H,6,9,11-12,14-15,27H2,1-4H3,(H,28,35);1H.

What are the key properties of 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride?

3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride has a molecular weight of 544.06 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 66754298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).