N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide

C83H91N29O17 — CID 123875542

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 123875542) has the molecular formula C83H91N29O17 and a molecular weight of 1766.83 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 123875542
• Molecular Formula: C83H91N29O17
• Molecular Weight: 1766.83 g/mol
• Exact Mass: 1765.71
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccccn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccccn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccncc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O
• InChI: InChI=1S/C20H24N6O3.C17H17N5O5.C16H18N6O3.2C15H16N6O3/c1-23-18-17(19(28)24(2)20(23)29)26(13-21-18)12-16(27)22-14-6-8-15(9-7-14)25-10-4-3-5-11-25;1-20-15-14(16(24)21(2)17(20)25)22(9-18-15)8-13(23)19-10-3-4-11-12(7-10)27-6-5-26-11;1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-12(23)18-8-6-11-5-3-4-7-17-11;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-3-5-16-6-4-10;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-5-3-4-6-16-10/h6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);3-4,7,9H,5-6,8H2,1-2H3,(H,19,23);3-5,7,10H,6,8-9H2,1-2H3,(H,18,23);2*3-6,9H,7-8H2,1-2H3,(H,17,22)
• InChIKey: ILZFXPHRTPBZPO-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 514.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1766.83
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide (CID 123875542) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccccn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccccn2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccncc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCCCC3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide?

The InChIKey is ILZFXPHRTPBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.C17H17N5O5.C16H18N6O3.2C15H16N6O3/c1-23-18-17(19(28)24(2)20(23)29)26(13-21-18)12-16(27)22-14-6-8-15(9-7-14)25-10-4-3-5-11-25;1-20-15-14(16(24)21(2)17(20)25)22(9-18-15)8-13(23)19-10-3-4-11-12(7-10)27-6-5-26-11;1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-12(23)18-8-6-11-5-3-4-7-17-11;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-3-5-16-6-4-10;1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-5-3-4-6-16-10/h6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);3-4,7,9H,5-6,8H2,1-2H3,(H,19,23);3-5,7,10H,6,8-9H2,1-2H3,(H,18,23);2*3-6,9H,7-8H2,1-2H3,(H,17,22).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 1766.83 g/mol, XLogP of -1.62, 20 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-piperidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyridin-2-ylethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 123875542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).