benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C31H31ClN6O3 — CID 163269502

About benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 163269502) has the molecular formula C31H31ClN6O3 and a molecular weight of 571.08 g/mol. Its IUPAC name is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 163269502
• Molecular Formula: C31H31ClN6O3
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.21
• IUPAC Name: benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: N#CC[C@H]1CN(c2c(CO)nc3n2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31ClN6O3/c32-25-10-4-8-23-9-5-11-27(29(23)25)35-14-17-38-28(19-35)34-26(20-39)30(38)36-15-16-37(24(18-36)12-13-33)31(40)41-21-22-6-2-1-3-7-22/h1-11,24,39H,12,14-21H2/t24-/m0/s1
• InChIKey: MMNGRXJGCLOLTR-DEOSSOPVSA-N
• XLogP: 4.94
• TPSA: 97.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 163269502) is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate is N#CC[C@H]1CN(c2c(CO)nc3n2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is MMNGRXJGCLOLTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H31ClN6O3/c32-25-10-4-8-23-9-5-11-27(29(23)25)35-14-17-38-28(19-35)34-26(20-39)30(38)36-15-16-37(24(18-36)12-13-33)31(40)41-21-22-6-2-1-3-7-22/h1-11,24,39H,12,14-21H2/t24-/m0/s1.

What are the key properties of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 571.08 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163269502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).