methyl 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

C26H32N2O3 — CID 134407386

IUPACmethyl 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
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1
InChIInChI=1S/C26H32N2O3/c1-15-8-10-18(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/h8-11,14,24,27H,12-13H2,1-7H3
InChIKeyXWXHYKMOBASFHA-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.69
Rot. Bonds4

About methyl 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 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 (PubChem CID 134407386) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134407386
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namemethyl 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
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1
InChIInChI=1S/C26H32N2O3/c1-15-8-10-18(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/h8-11,14,24,27H,12-13H2,1-7H3
InChIKeyXWXHYKMOBASFHA-UHFFFAOYSA-N
XLogP5.69
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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?
The IUPAC name of methyl 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 (CID 134407386) is methyl 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.
What is the SMILES notation for methyl 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?
The canonical SMILES for methyl 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 is COC(=O)C(OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 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?
The InChIKey is XWXHYKMOBASFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-15-8-10-18(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/h8-11,14,24,27H,12-13H2,1-7H3.
What are the key properties of methyl 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 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 has a molecular weight of 420.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 is sourced from PubChem (CID 134407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).