N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol

C27H36ClN3O3 — CID 145197375

About N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol

N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol (PubChem CID 145197375) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol
• PubChem CID: 145197375
• Molecular Formula: C27H36ClN3O3
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.24
• IUPAC Name: N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol
• SMILES: C=NCN1CCn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC)c(C)c1c32.CC(C)(C)O.O=CO
• InChI: InChI=1S/C22H24ClN3.C4H10O.CH2O2/c1-5-18-15(3)21-22-19(20(18)16-6-8-17(23)9-7-16)12-14(2)26(22)11-10-25(21)13-24-4;1-4(2,3)5;2-1-3/h6-9,12H,4-5,10-11,13H2,1-3H3;5H,1-3H3;1H,(H,2,3)
• InChIKey: ZZYRCOOKXMQDQX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.06
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol?

The IUPAC name of N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol (CID 145197375) is N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol.

What is the SMILES notation for N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol?

The canonical SMILES for N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol is C=NCN1CCn2c(C)cc3c(-c4ccc(Cl)cc4)c(CC)c(C)c1c32.CC(C)(C)O.O=CO.

What is the InChIKey of N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol?

The InChIKey is ZZYRCOOKXMQDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3.C4H10O.CH2O2/c1-5-18-15(3)21-22-19(20(18)16-6-8-17(23)9-7-16)12-14(2)26(22)11-10-25(21)13-24-4;1-4(2,3)5;2-1-3/h6-9,12H,4-5,10-11,13H2,1-3H3;5H,1-3H3;1H,(H,2,3).

What are the key properties of N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol?

N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol has a molecular weight of 486.06 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145197375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).