benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

C37H40N8O3 — CID 163206548

About benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (PubChem CID 163206548) has the molecular formula C37H40N8O3 and a molecular weight of 644.78 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
• PubChem CID: 163206548
• Molecular Formula: C37H40N8O3
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.32
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cccc2cccc(Cc3cnc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nn34)c12
• InChI: InChI=1S/C37H40N8O3/c1-26-9-6-12-28-13-7-14-29(33(26)28)21-32-22-39-34-35(40-36(41-45(32)34)47-25-31-15-8-18-42(31)2)43-19-20-44(30(23-43)16-17-38)37(46)48-24-27-10-4-3-5-11-27/h3-7,9-14,22,30-31H,8,15-16,18-21,23-25H2,1-2H3/t30-,31-/m0/s1
• InChIKey: GOMVVMHGCDTSPQ-CONSDPRKSA-N
• XLogP: 5.39
• TPSA: 112.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (CID 163206548) is benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is Cc1cccc2cccc(Cc3cnc4c(N5CCN(C(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nn34)c12.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The InChIKey is GOMVVMHGCDTSPQ-CONSDPRKSA-N. The full InChI is InChI=1S/C37H40N8O3/c1-26-9-6-12-28-13-7-14-29(33(26)28)21-32-22-39-34-35(40-36(41-45(32)34)47-25-31-15-8-18-42(31)2)43-19-20-44(30(23-43)16-17-38)37(46)48-24-27-10-4-3-5-11-27/h3-7,9-14,22,30-31H,8,15-16,18-21,23-25H2,1-2H3/t30-,31-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).