1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one

C27H32N2O — CID 134407357

About 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one

1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one (PubChem CID 134407357) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
• PubChem CID: 134407357
• Molecular Formula: C27H32N2O
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.25
• IUPAC Name: 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
• SMILES: C=C(C)Cc1c(C)c2c3c(cc(C)n3CCN2C(=O)CCC)c1-c1ccc(C)cc1
• InChI: InChI=1S/C27H32N2O/c1-7-8-24(30)29-14-13-28-19(5)16-23-25(21-11-9-18(4)10-12-21)22(15-17(2)3)20(6)26(29)27(23)28/h9-12,16H,2,7-8,13-15H2,1,3-6H3
• InChIKey: NIADQZHHVNPFHS-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one?

The IUPAC name of 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one (CID 134407357) is 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one.

What is the SMILES notation for 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one?

The canonical SMILES for 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one is C=C(C)Cc1c(C)c2c3c(cc(C)n3CCN2C(=O)CCC)c1-c1ccc(C)cc1.

What is the InChIKey of 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one?

The InChIKey is NIADQZHHVNPFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-7-8-24(30)29-14-13-28-19(5)16-23-25(21-11-9-18(4)10-12-21)22(15-17(2)3)20(6)26(29)27(23)28/h9-12,16H,2,7-8,13-15H2,1,3-6H3.

What are the key properties of 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one?

1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one has a molecular weight of 400.57 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one is sourced from PubChem (CID 134407357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).