N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide

C34H39N7O6 — CID 70000863

About N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide

N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 70000863) has the molecular formula C34H39N7O6 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
• PubChem CID: 70000863
• Molecular Formula: C34H39N7O6
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.30
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
• SMILES: COc1cc(CCN(C(=O)Cc2ccc3c(c2)OCO3)C(=O)C2CNCCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc(OC)c1
• InChI: InChI=1S/C34H39N7O6/c1-22(2)27-18-31(38-34(37-27)39-11-8-36-20-39)40-12-9-35-19-28(40)33(43)41(10-7-24-13-25(44-3)17-26(14-24)45-4)32(42)16-23-5-6-29-30(15-23)47-21-46-29/h5-6,8,11,13-15,17-18,20,22,28,35H,7,9-10,12,16,19,21H2,1-4H3
• InChIKey: SEFURTZIWNGEHB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (CID 70000863) is N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is COc1cc(CCN(C(=O)Cc2ccc3c(c2)OCO3)C(=O)C2CNCCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc(OC)c1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?

The InChIKey is SEFURTZIWNGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O6/c1-22(2)27-18-31(38-34(37-27)39-11-8-36-20-39)40-12-9-35-19-28(40)33(43)41(10-7-24-13-25(44-3)17-26(14-24)45-4)32(42)16-23-5-6-29-30(15-23)47-21-46-29/h5-6,8,11,13-15,17-18,20,22,28,35H,7,9-10,12,16,19,21H2,1-4H3.

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?

N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 70000863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).