2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid

C26H34N6O5 — CID 57499323

About 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid

2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid (PubChem CID 57499323) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
• PubChem CID: 57499323
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
• SMILES: CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(OCC(=O)O)cc1)c(=O)n2C
• InChI: InChI=1S/C26H34N6O5/c1-17(2)10-13-31-22-23(28-25(31)30-12-4-5-19(27)15-30)29(3)26(36)32(24(22)35)14-11-18-6-8-20(9-7-18)37-16-21(33)34/h6-10,19H,4-5,11-16,27H2,1-3H3,(H,33,34)
• InChIKey: ZEULTTXPTBWSKF-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 137.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.50
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 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid (CID 57499323) is 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(OCC(=O)O)cc1)c(=O)n2C.

What is the InChIKey of 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid?

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

What are the key properties of 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid?

2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid has a molecular weight of 510.60 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 57499323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).