8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one

C34H36N6O3 — CID 68858814

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one (PubChem CID 68858814) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
• PubChem CID: 68858814
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one
• SMILES: COc1ccc(C(=O)Cn2c(CCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1
• InChI: InChI=1S/C34H36N6O3/c1-43-28-17-15-26(16-18-28)29(41)23-39-30(19-14-24-9-4-2-5-10-24)36-32-31(33(39)42)40(21-25-11-6-3-7-12-25)34(37-32)38-20-8-13-27(35)22-38/h2-7,9-12,15-18,27H,8,13-14,19-23,35H2,1H3
• InChIKey: MCCFVWDAGAQQMN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one (CID 68858814) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one.

What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one is COc1ccc(C(=O)Cn2c(CCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1.

What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?

The InChIKey is MCCFVWDAGAQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-43-28-17-15-26(16-18-28)29(41)23-39-30(19-14-24-9-4-2-5-10-24)36-32-31(33(39)42)40(21-25-11-6-3-7-12-25)34(37-32)38-20-8-13-27(35)22-38/h2-7,9-12,15-18,27H,8,13-14,19-23,35H2,1H3.

What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one?

8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one has a molecular weight of 576.70 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]-2-(2-phenylethyl)purin-6-one is sourced from PubChem (CID 68858814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).