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

C33H35N7O3 — CID 68858503

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

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one (PubChem CID 68858503) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one.

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one
• PubChem CID: 68858503
• Molecular Formula: C33H35N7O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one
• SMILES: COc1ccc(C(=O)Cn2c(NCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1
• InChI: InChI=1S/C33H35N7O3/c1-43-27-16-14-25(15-17-27)28(41)22-40-31(42)29-30(36-32(40)35-19-23-9-4-2-5-10-23)37-33(38-18-8-13-26(34)21-38)39(29)20-24-11-6-3-7-12-24/h2-7,9-12,14-17,26H,8,13,18-22,34H2,1H3,(H,35,36)
• InChIKey: CXDULZDQSPGGDZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one (CID 68858503) is 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one.

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

The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one is COc1ccc(C(=O)Cn2c(NCc3ccccc3)nc3nc(N4CCCC(N)C4)n(Cc4ccccc4)c3c2=O)cc1.

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

The InChIKey is CXDULZDQSPGGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-43-27-16-14-25(15-17-27)28(41)22-40-31(42)29-30(36-32(40)35-19-23-9-4-2-5-10-23)37-33(38-18-8-13-26(34)21-38)39(29)20-24-11-6-3-7-12-24/h2-7,9-12,14-17,26H,8,13,18-22,34H2,1H3,(H,35,36).

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

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one has a molecular weight of 577.69 g/mol, XLogP of 4.07, 10 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)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one is sourced from PubChem (CID 68858503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).