8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione

C18H20N8O3 — CID 70880601

About 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 70880601) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione
• PubChem CID: 70880601
• Molecular Formula: C18H20N8O3
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.17
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione
• SMILES: Cn1c(=O)n(Cc2ccc3nonc3c2)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
• InChI: InChI=1S/C18H20N8O3/c1-24-15-14(20-17(21-15)25-6-2-3-11(19)9-25)16(27)26(18(24)28)8-10-4-5-12-13(7-10)23-29-22-12/h4-5,7,11H,2-3,6,8-9,19H2,1H3,(H,20,21)
• InChIKey: IFNJIIWFHLACHJ-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 140.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione (CID 70880601) is 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(Cc2ccc3nonc3c2)c(=O)c2[nH]c(N3CCCC(N)C3)nc21.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione?

The InChIKey is IFNJIIWFHLACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3/c1-24-15-14(20-17(21-15)25-6-2-3-11(19)9-25)16(27)26(18(24)28)8-10-4-5-12-13(7-10)23-29-22-12/h4-5,7,11H,2-3,6,8-9,19H2,1H3,(H,20,21).

What are the key properties of 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione?

8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 396.41 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 70880601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).