2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C96H110N12O25S3 — CID 159362826

About 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 159362826) has the molecular formula C96H110N12O25S3 and a molecular weight of 1928.20 g/mol. Its IUPAC name is 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 159362826
• Molecular Formula: C96H110N12O25S3
• Molecular Weight: 1928.20 g/mol
• Exact Mass: 1926.69
• IUPAC Name: 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2CCCC(C1)N2C(C)=O.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2COCC(C1)N2C.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2COCC(C1)N2C(C)=O
• InChI: InChI=1S/C33H38N4O8S.C32H36N4O9S.C31H36N4O8S/c1-18-26-29(39)37(33(3,4)31(40)41)32(42)35(30(26)46-27(18)28-34-13-14-44-28)17-25(23-11-6-7-12-24(23)43-5)45-22-15-20-9-8-10-21(16-22)36(20)19(2)38;1-17-25-28(38)36(32(3,4)30(39)40)31(41)34(29(25)46-26(17)27-33-10-11-44-27)14-24(22-8-6-7-9-23(22)42-5)45-21-12-19-15-43-16-20(13-21)35(19)18(2)37;1-17-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)44-25(17)26-32-10-11-42-26)14-23(21-8-6-7-9-22(21)40-5)43-20-12-18-15-41-16-19(13-20)33(18)4/h6-7,11-14,20-22,25H,8-10,15-17H2,1-5H3,(H,40,41);6-11,19-21,24H,12-16H2,1-5H3,(H,39,40);6-11,18-20,23H,12-16H2,1-5H3,(H,37,38)
• InChIKey: LITHDOQBGSXOBO-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 439.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.20
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 159362826) is 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2CCCC(C1)N2C(C)=O.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2COCC(C1)N2C.COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CC2COCC(C1)N2C(C)=O.

What is the InChIKey of 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is LITHDOQBGSXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O8S.C32H36N4O9S.C31H36N4O8S/c1-18-26-29(39)37(33(3,4)31(40)41)32(42)35(30(26)46-27(18)28-34-13-14-44-28)17-25(23-11-6-7-12-24(23)43-5)45-22-15-20-9-8-10-21(16-22)36(20)19(2)38;1-17-25-28(38)36(32(3,4)30(39)40)31(41)34(29(25)46-26(17)27-33-10-11-44-27)14-24(22-8-6-7-9-23(22)42-5)45-21-12-19-15-43-16-20(13-21)35(19)18(2)37;1-17-24-27(36)35(31(2,3)29(37)38)30(39)34(28(24)44-25(17)26-32-10-11-42-26)14-23(21-8-6-7-9-22(21)40-5)43-20-12-18-15-41-16-19(13-20)33(18)4/h6-7,11-14,20-22,25H,8-10,15-17H2,1-5H3,(H,40,41);6-11,19-21,24H,12-16H2,1-5H3,(H,39,40);6-11,18-20,23H,12-16H2,1-5H3,(H,37,38).

What are the key properties of 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 1928.20 g/mol, XLogP of 11.89, 27 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-[(9-acetyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[2-(2-methoxyphenyl)-2-[(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 159362826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).