6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C22H29N6O3+ — CID 78369179

About 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78369179) has the molecular formula C22H29N6O3+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

• Compound Name: 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• PubChem CID: 78369179
• Molecular Formula: C22H29N6O3+
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.23
• IUPAC Name: 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
• SMILES: Cc1c(C)[n+](Cc2ccco2)c2n1C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2
• InChI: InChI=1S/C22H29N6O3/c1-15-16(2)28-18-19(23-21(28)27(15)14-17-8-7-13-31-17)24(3)22(30)26(20(18)29)12-11-25-9-5-4-6-10-25/h7-8,13,18H,4-6,9-12,14H2,1-3H3/q+1
• InChIKey: OKZJSQJVYXUNIY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 78.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The IUPAC name of 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78369179) is 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

What is the SMILES notation for 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The canonical SMILES for 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](Cc2ccco2)c2n1C1C(=O)N(CCN3CCCCC3)C(=O)N(C)C1=N2.

What is the InChIKey of 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

The InChIKey is OKZJSQJVYXUNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O3/c1-15-16(2)28-18-19(23-21(28)27(15)14-17-8-7-13-31-17)24(3)22(30)26(20(18)29)12-11-25-9-5-4-6-10-25/h7-8,13,18H,4-6,9-12,14H2,1-3H3/q+1.

What are the key properties of 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?

6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 425.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78369179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).