3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

C30H32N8O5 — CID 69347598

About 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 69347598) has the molecular formula C30H32N8O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 69347598
• Molecular Formula: C30H32N8O5
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.25
• IUPAC Name: 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(c3ccnc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1
• InChI: InChI=1S/C30H32N8O5/c1-20(21-3-8-25-26(15-21)43-19-42-25)33-28(39)16-23-17-36(30(40)34-22-4-6-24(41-2)7-5-22)13-14-38(23)27-9-10-32-29(35-27)37-12-11-31-18-37/h3-12,15,18,20,23H,13-14,16-17,19H2,1-2H3,(H,33,39)(H,34,40)
• InChIKey: BEEJKCFBFIBIMH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 69347598) is 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccnc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1.

What is the InChIKey of 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The InChIKey is BEEJKCFBFIBIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O5/c1-20(21-3-8-25-26(15-21)43-19-42-25)33-28(39)16-23-17-36(30(40)34-22-4-6-24(41-2)7-5-22)13-14-38(23)27-9-10-32-29(35-27)37-12-11-31-18-37/h3-12,15,18,20,23H,13-14,16-17,19H2,1-2H3,(H,33,39)(H,34,40).

What are the key properties of 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?

3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 69347598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).