8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione

C26H31N7O5 — CID 66724154

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione (PubChem CID 66724154) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione
• PubChem CID: 66724154
• Molecular Formula: C26H31N7O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.24
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione
• SMILES: CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc3c1NC(=O)CO3)c(=O)n2C
• InChI: InChI=1S/C26H31N7O5/c1-15(2)9-11-32-22-23(29-25(32)31-10-5-6-16(27)12-31)30(3)26(37)33(24(22)36)13-18(34)17-7-4-8-19-21(17)28-20(35)14-38-19/h4,7-9,16H,5-6,10-14,27H2,1-3H3,(H,28,35)
• InChIKey: RKLLOPBQCAJHKE-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
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)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione (CID 66724154) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc3c1NC(=O)CO3)c(=O)n2C.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione?

The InChIKey is RKLLOPBQCAJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-15(2)9-11-32-22-23(29-25(32)31-10-5-6-16(27)12-31)30(3)26(37)33(24(22)36)13-18(34)17-7-4-8-19-21(17)28-20(35)14-38-19/h4,7-9,16H,5-6,10-14,27H2,1-3H3,(H,28,35).

What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione has a molecular weight of 521.58 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-5-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 66724154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).