2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C32H35N7O6 — CID 22488084

About 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 22488084) has the molecular formula C32H35N7O6 and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 22488084
• Molecular Formula: C32H35N7O6
• Molecular Weight: 613.68 g/mol
• Exact Mass: 613.26
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1OC
• InChI: InChI=1S/C32H35N7O6/c1-21-12-29(36-32(35-21)38-9-8-33-19-38)39-11-10-37(31(41)15-22-4-7-26-28(13-22)45-20-44-26)18-24(39)16-30(40)34-17-23-5-6-25(42-2)27(14-23)43-3/h4-9,12-14,19,24H,10-11,15-18,20H2,1-3H3,(H,34,40)
• InChIKey: NXIHDZKWONIJIU-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.68
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 22488084) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1OC.

What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is NXIHDZKWONIJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O6/c1-21-12-29(36-32(35-21)38-9-8-33-19-38)39-11-10-37(31(41)15-22-4-7-26-28(13-22)45-20-44-26)18-24(39)16-30(40)34-17-23-5-6-25(42-2)27(14-23)43-3/h4-9,12-14,19,24H,10-11,15-18,20H2,1-3H3,(H,34,40).

What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 613.68 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).