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

C34H39N7O6 — CID 22488866

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C34H39N7O6/c1-22(2)26-17-31(38-34(37-26)40-10-9-35-20-40)41-12-11-39(33(43)15-23-5-8-28-30(13-23)47-21-46-28)19-25(41)16-32(42)36-18-24-6-7-27(44-3)29(14-24)45-4/h5-10,13-14,17,20,22,25H,11-12,15-16,18-19,21H2,1-4H3,(H,36,42)
InChIKeyZOHNWWLJILEWKJ-UHFFFAOYSA-N
MW641.73 g/mol
LogP3.50
Rot. Bonds11

About 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 22488866) has the molecular formula C34H39N7O6 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID22488866
Molecular FormulaC34H39N7O6
Molecular Weight641.73 g/mol
Exact Mass641.30
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C34H39N7O6/c1-22(2)26-17-31(38-34(37-26)40-10-9-35-20-40)41-12-11-39(33(43)15-23-5-8-28-30(13-23)47-21-46-28)19-25(41)16-32(42)36-18-24-6-7-27(44-3)29(14-24)45-4/h5-10,13-14,17,20,22,25H,11-12,15-16,18-19,21H2,1-4H3,(H,36,42)
InChIKeyZOHNWWLJILEWKJ-UHFFFAOYSA-N
XLogP3.50
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 22488866) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(C)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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is ZOHNWWLJILEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O6/c1-22(2)26-17-31(38-34(37-26)40-10-9-35-20-40)41-12-11-39(33(43)15-23-5-8-28-30(13-23)47-21-46-28)19-25(41)16-32(42)36-18-24-6-7-27(44-3)29(14-24)45-4/h5-10,13-14,17,20,22,25H,11-12,15-16,18-19,21H2,1-4H3,(H,36,42).
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 641.73 g/mol, XLogP of 3.50, 11 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-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22488866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).