nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate

C32H43ClN6O4 — CID 175497445

About nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate

nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate (PubChem CID 175497445) has the molecular formula C32H43ClN6O4 and a molecular weight of 611.19 g/mol. Its IUPAC name is nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate.

Molecular Properties

• Compound Name: nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
• PubChem CID: 175497445
• Molecular Formula: C32H43ClN6O4
• Molecular Weight: 611.19 g/mol
• Exact Mass: 610.30
• IUPAC Name: nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCCCCCCCCC)c(=O)n2C
• InChI: InChI=1S/C32H43ClN6O4/c1-4-6-8-9-10-11-12-19-43-30(41)26-20-24(33)16-15-23(26)21-39-29(40)27-28(36(3)32(39)42)35-31(38(27)18-7-5-2)37-17-13-14-25(34)22-37/h15-16,20,25H,4,6,8-14,17-19,21-22,34H2,1-3H3
• InChIKey: DZOLESCFONQYTG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?

The IUPAC name of nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate (CID 175497445) is nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate.

What is the SMILES notation for nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?

The canonical SMILES for nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCCCCCCCCC)c(=O)n2C.

What is the InChIKey of nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?

The InChIKey is DZOLESCFONQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4/c1-4-6-8-9-10-11-12-19-43-30(41)26-20-24(33)16-15-23(26)21-39-29(40)27-28(36(3)32(39)42)35-31(38(27)18-7-5-2)37-17-13-14-25(34)22-37/h15-16,20,25H,4,6,8-14,17-19,21-22,34H2,1-3H3.

What are the key properties of nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?

nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate has a molecular weight of 611.19 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for nonyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate is sourced from PubChem (CID 175497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).