methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate

C25H33N7O5 — CID 22077526

About methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate

methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate (PubChem CID 22077526) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate
• PubChem CID: 22077526
• Molecular Formula: C25H33N7O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate
• SMILES: [H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)n(C)c3n2CCN2CCOCC2)cc1
• InChI: InChI=1S/C25H33N7O5/c1-29-23-20(24(34)32(25(29)35)10-4-3-5-19(33)36-2)28-22(18-8-6-17(7-9-18)21(26)27)31(23)12-11-30-13-15-37-16-14-30/h6-9H,3-5,10-16H2,1-2H3,(H3,26,27)
• InChIKey: MNCTWPSSDXBCPZ-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 150.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate?

The IUPAC name of methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate (CID 22077526) is methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate?

The canonical SMILES for methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate is [H]/N=C(\N)c1ccc(-c2nc3c(=O)n(CCCCC(=O)OC)c(=O)n(C)c3n2CCN2CCOCC2)cc1.

What is the InChIKey of methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate?

The InChIKey is MNCTWPSSDXBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-29-23-20(24(34)32(25(29)35)10-4-3-5-19(33)36-2)28-22(18-8-6-17(7-9-18)21(26)27)31(23)12-11-30-13-15-37-16-14-30/h6-9H,3-5,10-16H2,1-2H3,(H3,26,27).

What are the key properties of methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate?

methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate has a molecular weight of 511.58 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate is sourced from PubChem (CID 22077526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).