methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol

C29H40N2O4 — CID 145197086

About methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol

methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 145197086) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
• PubChem CID: 145197086
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• IUPAC Name: methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.COCCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)OC)c(C)c1c32
• InChI: InChI=1S/C25H30N2O3.C4H10O/c1-16-6-8-19(9-7-16)23-20(15-22(28)30-5)18(3)24-25-21(23)14-17(2)27(25)11-10-26(24)12-13-29-4;1-4(2,3)5/h6-9,14H,10-13,15H2,1-5H3;5H,1-3H3
• InChIKey: XZLAGCGFVAOIEM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 63.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol (CID 145197086) is methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol.

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

The canonical SMILES for methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.COCCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)OC)c(C)c1c32.

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

The InChIKey is XZLAGCGFVAOIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C4H10O/c1-16-6-8-19(9-7-16)23-20(15-22(28)30-5)18(3)24-25-21(23)14-17(2)27(25)11-10-26(24)12-13-29-4;1-4(2,3)5/h6-9,14H,10-13,15H2,1-5H3;5H,1-3H3.

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

methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 480.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 145197086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).