benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

C36H38N8O3 — CID 169287812

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (PubChem CID 169287812) has the molecular formula C36H38N8O3 and a molecular weight of 630.75 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
• PubChem CID: 169287812
• Molecular Formula: C36H38N8O3
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.31
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4cccc5ccccc45)cnc23)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H38N8O3/c1-37-21-31-23-42(18-19-43(31)36(45)47-24-26-10-4-3-5-11-26)34-33-38-22-30(20-28-14-8-13-27-12-6-7-16-32(27)28)44(33)40-35(39-34)46-25-29-15-9-17-41(29)2/h3-8,10-14,16,22,29,31H,9,15,17-21,23-25H2,2H3/t29-,31-/m0/s1
• InChIKey: KHXUXMJKUCUNST-SMCANUKXSA-N
• XLogP: 5.09
• TPSA: 92.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (CID 169287812) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4cccc5ccccc45)cnc23)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

The InChIKey is KHXUXMJKUCUNST-SMCANUKXSA-N. The full InChI is InChI=1S/C36H38N8O3/c1-37-21-31-23-42(18-19-43(31)36(45)47-24-26-10-4-3-5-11-26)34-33-38-22-30(20-28-14-8-13-27-12-6-7-16-32(27)28)44(33)40-35(39-34)46-25-29-15-9-17-41(29)2/h3-8,10-14,16,22,29,31H,9,15,17-21,23-25H2,2H3/t29-,31-/m0/s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate has a molecular weight of 630.75 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169287812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).