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

C27H36N6O5 — CID 57499331

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

methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate (PubChem CID 57499331) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate
• PubChem CID: 57499331
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccccc1CCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O
• InChI: InChI=1S/C27H36N6O5/c1-18(2)11-14-32-23-24(29-26(32)31-13-7-9-20(28)16-31)30(3)27(36)33(25(23)35)15-12-19-8-5-6-10-21(19)38-17-22(34)37-4/h5-6,8,10-11,20H,7,9,12-17,28H2,1-4H3
• InChIKey: PYNBPIZKLMFJMP-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 126.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	1.58
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 methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate (CID 57499331) is methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate is COC(=O)COc1ccccc1CCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CC=C(C)C)n(C)c1=O.

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

The InChIKey is PYNBPIZKLMFJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-18(2)11-14-32-23-24(29-26(32)31-13-7-9-20(28)16-31)30(3)27(36)33(25(23)35)15-12-19-8-5-6-10-21(19)38-17-22(34)37-4/h5-6,8,10-11,20H,7,9,12-17,28H2,1-4H3.

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

methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate has a molecular weight of 524.62 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate is sourced from PubChem (CID 57499331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).