[6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol

C33H43N3O4 — CID 145197569

About [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol

[6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol (PubChem CID 145197569) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol
• PubChem CID: 145197569
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2c2cccc(CO)n2)c1-c1ccc(C)cc1.COC=O
• InChI: InChI=1S/C27H29N3O.C4H10O.C2H4O2/c1-5-22-19(4)26-27-23(25(22)20-11-9-17(2)10-12-20)15-18(3)29(27)13-14-30(26)24-8-6-7-21(16-31)28-24;1-4(2,3)5;1-4-2-3/h6-12,15,31H,5,13-14,16H2,1-4H3;5H,1-3H3;2H,1H3
• InChIKey: COVZQBLBHKTCKW-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol?

The IUPAC name of [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol (CID 145197569) is [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol.

What is the SMILES notation for [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol?

The canonical SMILES for [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol is CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2c2cccc(CO)n2)c1-c1ccc(C)cc1.COC=O.

What is the InChIKey of [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol?

The InChIKey is COVZQBLBHKTCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O.C4H10O.C2H4O2/c1-5-22-19(4)26-27-23(25(22)20-11-9-17(2)10-12-20)15-18(3)29(27)13-14-30(26)24-8-6-7-21(16-31)28-24;1-4(2,3)5;1-4-2-3/h6-12,15,31H,5,13-14,16H2,1-4H3;5H,1-3H3;2H,1H3.

What are the key properties of [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol?

[6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol has a molecular weight of 545.72 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]-2-pyridinyl]methanol;methyl formate;2-methylpropan-2-ol is sourced from PubChem (CID 145197569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).