methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate

C32H32N4O5 — CID 58136732

About methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate (PubChem CID 58136732) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate
• PubChem CID: 58136732
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)C(c2ccc(Cn3c(=O)[nH]nc(-c4ccccc4)c3=O)cc2)C2CCCC2)cc1
• InChI: InChI=1S/C32H32N4O5/c1-41-31(39)26-17-11-21(12-18-26)19-33-29(37)27(23-7-5-6-8-23)24-15-13-22(14-16-24)20-36-30(38)28(34-35-32(36)40)25-9-3-2-4-10-25/h2-4,9-18,23,27H,5-8,19-20H2,1H3,(H,33,37)(H,35,40)
• InChIKey: NUHOIIGFKWXEQV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate (CID 58136732) is methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(c2ccc(Cn3c(=O)[nH]nc(-c4ccccc4)c3=O)cc2)C2CCCC2)cc1.

What is the InChIKey of methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate?

The InChIKey is NUHOIIGFKWXEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-41-31(39)26-17-11-21(12-18-26)19-33-29(37)27(23-7-5-6-8-23)24-15-13-22(14-16-24)20-36-30(38)28(34-35-32(36)40)25-9-3-2-4-10-25/h2-4,9-18,23,27H,5-8,19-20H2,1H3,(H,33,37)(H,35,40).

What are the key properties of methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate?

methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate has a molecular weight of 552.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 58136732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).