8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride

C26H35ClN6O5 — CID 66754097

About 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride

8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride (PubChem CID 66754097) has the molecular formula C26H35ClN6O5 and a molecular weight of 547.06 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
• PubChem CID: 66754097
• Molecular Formula: C26H35ClN6O5
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.24
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
• SMILES: COc1cccc(OC)c1C(=O)Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O.Cl
• InChI: InChI=1S/C26H34N6O5.ClH/c1-16(2)11-13-31-22-23(28-25(31)30-12-7-8-17(27)14-30)29(3)26(35)32(24(22)34)15-18(33)21-19(36-4)9-6-10-20(21)37-5;/h6,9-11,17H,7-8,12-15,27H2,1-5H3;1H
• InChIKey: ZSGNIQCQRAGWRH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 126.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride (CID 66754097) is 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride is COc1cccc(OC)c1C(=O)Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O.Cl.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?

The InChIKey is ZSGNIQCQRAGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5.ClH/c1-16(2)11-13-31-22-23(28-25(31)30-12-7-8-17(27)14-30)29(3)26(35)32(24(22)34)15-18(33)21-19(36-4)9-6-10-20(21)37-5;/h6,9-11,17H,7-8,12-15,27H2,1-5H3;1H.

What are the key properties of 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride?

8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride is sourced from PubChem (CID 66754097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).