N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

C30H34N8O3 — CID 22487602

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide (PubChem CID 22487602) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• PubChem CID: 22487602
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• SMILES: Cc1cc(N2CCN(Cc3cccnc3)C(CC(=O)NCCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1
• InChI: InChI=1S/C30H34N8O3/c1-22-15-28(35-30(34-22)38-10-9-32-21-38)37-12-11-36(19-24-3-2-7-31-18-24)25(20-37)17-29(39)33-8-6-23-4-5-26-27(16-23)41-14-13-40-26/h2-5,7,9-10,15-16,18,21,25H,6,8,11-14,17,19-20H2,1H3,(H,33,39)
• InChIKey: OEZKJPNZWZIMJL-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide (CID 22487602) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(Cc3cccnc3)C(CC(=O)NCCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?

The InChIKey is OEZKJPNZWZIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-22-15-28(35-30(34-22)38-10-9-32-21-38)37-12-11-36(19-24-3-2-7-31-18-24)25(20-37)17-29(39)33-8-6-23-4-5-26-27(16-23)41-14-13-40-26/h2-5,7,9-10,15-16,18,21,25H,6,8,11-14,17,19-20H2,1H3,(H,33,39).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide has a molecular weight of 554.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22487602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).