N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate

C125H159N31O24 — CID 159698255

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 159698255) has the molecular formula C125H159N31O24 and a molecular weight of 2479.84 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate
• PubChem CID: 159698255
• Molecular Formula: C125H159N31O24
• Molecular Weight: 2479.84 g/mol
• Exact Mass: 2478.22
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate
• SMILES: C.C.C.C.C.CC(C)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2.CC1CCCC(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1C.COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)NCC(C)(c2ccccc2)c2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCCC2)n(C)c1=O
• InChI: InChI=1S/C24H25N5O3.C21H23N5O5.C21H25N5O5.C19H22N6O3.C18H19N5O5.C17H25N5O3.5CH4/c1-24(17-10-6-4-7-11-17,18-12-8-5-9-13-18)15-25-19(30)14-29-16-26-21-20(29)22(31)28(3)23(32)27(21)2;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-13-6-7-14-15(10-13)31-21(30-14)8-4-3-5-9-21;1-12(2)17(13-5-6-14-15(9-13)31-8-7-30-14)23-16(27)10-26-11-22-19-18(26)20(28)25(4)21(29)24(19)3;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-7-3-4-8-14(13)24-9-5-6-10-24;1-10-5-6-11(17(26)28-4)7-12(10)20-13(24)8-23-9-19-15-14(23)16(25)22(3)18(27)21(15)2;1-10-6-5-7-12(11(10)2)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3;;;;;/h4-13,16H,14-15H2,1-3H3,(H,25,30);6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,27);5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,23,27);3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,26);5-7,9H,8H2,1-4H3,(H,20,24);9-12H,5-8H2,1-4H3,(H,19,23);5*1H4
• InChIKey: MXHFTHCCUDJDBR-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 611.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 25
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.84
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate (CID 159698255) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate is C.C.C.C.C.CC(C)C(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2.CC1CCCC(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1C.COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(ncn2CC(=O)NCC(C)(c2ccccc2)c2ccccc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2N2CCCC2)n(C)c1=O.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate?

The InChIKey is MXHFTHCCUDJDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.C21H23N5O5.C21H25N5O5.C19H22N6O3.C18H19N5O5.C17H25N5O3.5CH4/c1-24(17-10-6-4-7-11-17,18-12-8-5-9-13-18)15-25-19(30)14-29-16-26-21-20(29)22(31)28(3)23(32)27(21)2;1-24-18-17(19(28)25(2)20(24)29)26(12-22-18)11-16(27)23-13-6-7-14-15(10-13)31-21(30-14)8-4-3-5-9-21;1-12(2)17(13-5-6-14-15(9-13)31-8-7-30-14)23-16(27)10-26-11-22-19-18(26)20(28)25(4)21(29)24(19)3;1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-7-3-4-8-14(13)24-9-5-6-10-24;1-10-5-6-11(17(26)28-4)7-12(10)20-13(24)8-23-9-19-15-14(23)16(25)22(3)18(27)21(15)2;1-10-6-5-7-12(11(10)2)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3;;;;;/h4-13,16H,14-15H2,1-3H3,(H,25,30);6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,27);5-6,9,11-12,17H,7-8,10H2,1-4H3,(H,23,27);3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,26);5-7,9H,8H2,1-4H3,(H,20,24);9-12H,5-8H2,1-4H3,(H,19,23);5*1H4.

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 2479.84 g/mol, XLogP of 8.17, 25 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(2,3-dimethylcyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide;methane;methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 159698255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).