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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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

C125H136N40O25 — CID 161263809

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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 161263809) has the molecular formula C125H136N40O25 and a molecular weight of 2598.72 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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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: 161263809
• Molecular Formula: C125H136N40O25
• Molecular Weight: 2598.72 g/mol
• Exact Mass: 2597.06
• 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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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: COc1ccc(Cc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.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.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCOCC2)n(C)c1=O
• InChI: InChI=1S/C23H23N5O4.C20H24N6O3.C19H22N6O4.C17H17N5O5.C16H18N6O3.2C15H16N6O3/c1-26-21-20(22(30)27(2)23(26)31)28(14-24-21)13-19(29)25-17-8-4-15(5-9-17)12-16-6-10-18(32-3)11-7-16;1-23-18-17(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;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-5-3-4-6-14(13)24-7-9-29-10-8-24;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/h4-11,14H,12-13H2,1-3H3,(H,25,29);6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);3-6,12H,7-11H2,1-2H3,(H,21,26);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: VCXGAALVLKOGQX-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 718.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 58
• Rotatable Bonds: 30
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2598.72
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	58

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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 161263809) 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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 COc1ccc(Cc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.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.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCOCC2)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 VCXGAALVLKOGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4.C20H24N6O3.C19H22N6O4.C17H17N5O5.C16H18N6O3.2C15H16N6O3/c1-26-21-20(22(30)27(2)23(26)31)28(14-24-21)13-19(29)25-17-8-4-15(5-9-17)12-16-6-10-18(32-3)11-7-16;1-23-18-17(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;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-5-3-4-6-14(13)24-7-9-29-10-8-24;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/h4-11,14H,12-13H2,1-3H3,(H,25,29);6-9,13H,3-5,10-12H2,1-2H3,(H,22,27);3-6,12H,7-11H2,1-2H3,(H,21,26);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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 2598.72 g/mol, XLogP of -0.04, 30 rotatable bonds, 7 hydrogen bond donors, and 58 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-[(4-methoxyphenyl)methyl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-morpholin-4-ylphenyl)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 161263809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).