2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide

C31H31N7O6 — CID 22488608

About 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide

2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide (PubChem CID 22488608) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
• PubChem CID: 22488608
• Molecular Formula: C31H31N7O6
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.23
• IUPAC Name: 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
• SMILES: O=C(CC1CN(c2ccnc(-n3ccnc3)n2)CCN1C(=O)Cc1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N7O6/c39-29(33-7-5-21-1-3-24-26(13-21)43-19-41-24)16-23-17-36(28-6-8-34-31(35-28)37-10-9-32-18-37)11-12-38(23)30(40)15-22-2-4-25-27(14-22)44-20-42-25/h1-4,6,8-10,13-14,18,23H,5,7,11-12,15-17,19-20H2,(H,33,39)
• InChIKey: CISKQIFSRCNJEV-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide?

The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide (CID 22488608) is 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide.

What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide?

The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide is O=C(CC1CN(c2ccnc(-n3ccnc3)n2)CCN1C(=O)Cc1ccc2c(c1)OCO2)NCCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide?

The InChIKey is CISKQIFSRCNJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O6/c39-29(33-7-5-21-1-3-24-26(13-21)43-19-41-24)16-23-17-36(28-6-8-34-31(35-28)37-10-9-32-18-37)11-12-38(23)30(40)15-22-2-4-25-27(14-22)44-20-42-25/h1-4,6,8-10,13-14,18,23H,5,7,11-12,15-17,19-20H2,(H,33,39).

What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide?

2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide has a molecular weight of 597.63 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide is sourced from PubChem (CID 22488608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).