2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile

C26H31N3O — CID 134407310

About 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile

2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile (PubChem CID 134407310) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile.

Molecular Properties

• Compound Name: 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile
• PubChem CID: 134407310
• Molecular Formula: C26H31N3O
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.25
• IUPAC Name: 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile
• SMILES: Cc1ccc(-c2c(C(C)OC(C)(C)C)c(C#N)c3c4c2cc(C)n4CCN3C)cc1
• InChI: InChI=1S/C26H31N3O/c1-16-8-10-19(11-9-16)23-20-14-17(2)29-13-12-28(7)24(25(20)29)21(15-27)22(23)18(3)30-26(4,5)6/h8-11,14,18H,12-13H2,1-7H3
• InChIKey: CDNOEEQCABAXKO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 41.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile?

The IUPAC name of 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile (CID 134407310) is 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile.

What is the SMILES notation for 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile?

The canonical SMILES for 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile is Cc1ccc(-c2c(C(C)OC(C)(C)C)c(C#N)c3c4c2cc(C)n4CCN3C)cc1.

What is the InChIKey of 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile?

The InChIKey is CDNOEEQCABAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-16-8-10-19(11-9-16)23-20-14-17(2)29-13-12-28(7)24(25(20)29)21(15-27)22(23)18(3)30-26(4,5)6/h8-11,14,18H,12-13H2,1-7H3.

What are the key properties of 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile?

2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile has a molecular weight of 401.55 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-5-(4-methylphenyl)-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-7-carbonitrile is sourced from PubChem (CID 134407310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).