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

C27H36ClN7O4 — CID 66753730

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

2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 66753730) has the molecular formula C27H36ClN7O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
• PubChem CID: 66753730
• Molecular Formula: C27H36ClN7O4
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
• SMILES: CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1C(=O)N(C)C)c(=O)n2C.Cl
• InChI: InChI=1S/C27H35N7O4.ClH/c1-17(2)12-14-33-22-23(29-26(33)32-13-8-9-18(28)15-32)31(5)27(38)34(25(22)37)16-21(35)19-10-6-7-11-20(19)24(36)30(3)4;/h6-7,10-12,18H,8-9,13-16,28H2,1-5H3;1H
• InChIKey: NVFHNYPZAUJCEF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 128.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
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 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride?

The IUPAC name of 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride (CID 66753730) is 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride.

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

The canonical SMILES for 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1C(=O)N(C)C)c(=O)n2C.Cl.

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

The InChIKey is NVFHNYPZAUJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4.ClH/c1-17(2)12-14-33-22-23(29-26(33)32-13-8-9-18(28)15-32)31(5)27(38)34(25(22)37)16-21(35)19-10-6-7-11-20(19)24(36)30(3)4;/h6-7,10-12,18H,8-9,13-16,28H2,1-5H3;1H.

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

2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 558.08 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 66753730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).