3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol

C35H51BN4O4 — CID 178118055

About 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol

3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 178118055) has the molecular formula C35H51BN4O4 and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 178118055
• Molecular Formula: C35H51BN4O4
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.40
• IUPAC Name: 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: COC(C)c1ncc(N2CCN(C)CC2)cc1-c1c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2n1CCC3
• InChI: InChI=1S/C35H51BN4O4/c1-23(42-9)30-28(19-26(21-37-30)39-15-13-38(8)14-16-39)32-29(20-33(2,3)22-41)27-18-25(17-24-11-10-12-40(32)31(24)27)36-43-34(4,5)35(6,7)44-36/h17-19,21,23,41H,10-16,20,22H2,1-9H3
• InChIKey: HDEKKJKZHOGHPD-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 72.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol (CID 178118055) is 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol is COC(C)c1ncc(N2CCN(C)CC2)cc1-c1c(CC(C)(C)CO)c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2n1CCC3.

What is the InChIKey of 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is HDEKKJKZHOGHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51BN4O4/c1-23(42-9)30-28(19-26(21-37-30)39-15-13-38(8)14-16-39)32-29(20-33(2,3)22-41)27-18-25(17-24-11-10-12-40(32)31(24)27)36-43-34(4,5)35(6,7)44-36/h17-19,21,23,41H,10-16,20,22H2,1-9H3.

What are the key properties of 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol?

3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 602.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 178118055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).