methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C30H38N2O4 — CID 134407244

About methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 134407244) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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: 134407244
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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: COC(=O)C(OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CC2COC2)c1-c1ccc(C)cc1
• InChI: InChI=1S/C30H38N2O4/c1-18-8-10-22(11-9-18)25-23-14-19(2)32-13-12-31(15-21-16-35-17-21)26(27(23)32)20(3)24(25)28(29(33)34-7)36-30(4,5)6/h8-11,14,21,28H,12-13,15-17H2,1-7H3
• InChIKey: VIEOBSSQZDNDMM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 134407244) is methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 COC(=O)C(OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2CC2COC2)c1-c1ccc(C)cc1.

What is the InChIKey of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 VIEOBSSQZDNDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-18-8-10-22(11-9-18)25-23-14-19(2)32-13-12-31(15-21-16-35-17-21)26(27(23)32)20(3)24(25)28(29(33)34-7)36-30(4,5)6/h8-11,14,21,28H,12-13,15-17H2,1-7H3.

What are the key properties of methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 490.64 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-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 134407244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).