ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate

C19H29N7O4 — CID 73284331

About ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate

ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate (PubChem CID 73284331) has the molecular formula C19H29N7O4 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
• PubChem CID: 73284331
• Molecular Formula: C19H29N7O4
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.23
• IUPAC Name: ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(CCN2C3=NC4C(C(=O)NC(=O)N4C)N3C(C)=C2C)CC1
• InChI: InChI=1S/C19H29N7O4/c1-5-30-19(29)24-9-6-23(7-10-24)8-11-25-12(2)13(3)26-14-15(20-17(25)26)22(4)18(28)21-16(14)27/h14-15H,5-11H2,1-4H3,(H,21,27,28)
• InChIKey: IWMMBUAFTJAVDE-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate (CID 73284331) is ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCN2C3=NC4C(C(=O)NC(=O)N4C)N3C(C)=C2C)CC1.

What is the InChIKey of ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?

The InChIKey is IWMMBUAFTJAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O4/c1-5-30-19(29)24-9-6-23(7-10-24)8-11-25-12(2)13(3)26-14-15(20-17(25)26)22(4)18(28)21-16(14)27/h14-15H,5-11H2,1-4H3,(H,21,27,28).

What are the key properties of ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate?

ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 419.49 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 73284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).