methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C113H144N8O18S — CID 161344484

About methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161344484) has the molecular formula C113H144N8O18S and a molecular weight of 1934.50 g/mol. Its IUPAC name is methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 161344484
• Molecular Formula: C113H144N8O18S
• Molecular Weight: 1934.50 g/mol
• Exact Mass: 1933.03
• IUPAC Name: methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)CN1CCn2c(C)cc3c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c1c32.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCO)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCOS(C)(=O)=O)c1-c1ccc(C)cc1
• InChI: InChI=1S/C30H38N2O5.C29H38N2O6S.C28H36N2O4.C26H32N2O3/c1-9-36-23(33)17-31-14-15-32-19(3)16-22-25(21-12-10-18(2)11-13-21)24(20(4)26(31)27(22)32)28(29(34)35-8)37-30(5,6)7;1-18-9-11-21(12-10-18)24-22-17-19(2)31-14-13-30(15-16-36-38(8,33)34)25(26(22)31)20(3)23(24)27(28(32)35-7)37-29(4,5)6;1-17-8-10-20(11-9-17)23-21-16-18(2)30-13-12-29(14-15-31)24(25(21)30)19(3)22(23)26(27(32)33-7)34-28(4,5)6;1-15-8-10-18(11-9-15)21-19-14-16(2)28-13-12-27-22(23(19)28)17(3)20(21)24(25(29)30-7)31-26(4,5)6/h10-13,16,28H,9,14-15,17H2,1-8H3;9-12,17,27H,13-16H2,1-8H3;8-11,16,26,31H,12-15H2,1-7H3;8-11,14,24,27H,12-13H2,1-7H3/t28-;27-;26-;24-/m0000/s1
• InChIKey: VNCOEHKHQRXJIQ-FJQQNHEASA-N
• XLogP: 21.47
• TPSA: 273.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.50
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161344484) is methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)CN1CCn2c(C)cc3c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c1c32.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCO)c1-c1ccc(C)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CCOS(C)(=O)=O)c1-c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VNCOEHKHQRXJIQ-FJQQNHEASA-N. The full InChI is InChI=1S/C30H38N2O5.C29H38N2O6S.C28H36N2O4.C26H32N2O3/c1-9-36-23(33)17-31-14-15-32-19(3)16-22-25(21-12-10-18(2)11-13-21)24(20(4)26(31)27(22)32)28(29(34)35-8)37-30(5,6)7;1-18-9-11-21(12-10-18)24-22-17-19(2)31-14-13-30(15-16-36-38(8,33)34)25(26(22)31)20(3)23(24)27(28(32)35-7)37-29(4,5)6;1-17-8-10-20(11-9-17)23-21-16-18(2)30-13-12-29(14-15-31)24(25(21)30)19(3)22(23)26(27(32)33-7)34-28(4,5)6;1-15-8-10-18(11-9-15)21-19-14-16(2)28-13-12-27-22(23(19)28)17(3)20(21)24(25(29)30-7)31-26(4,5)6/h10-13,16,28H,9,14-15,17H2,1-8H3;9-12,17,27H,13-16H2,1-8H3;8-11,16,26,31H,12-15H2,1-7H3;8-11,14,24,27H,12-13H2,1-7H3/t28-;27-;26-;24-/m0000/s1.

What are the key properties of methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1934.50 g/mol, XLogP of 21.47, 25 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161344484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).