[3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate

C39H49BN2O6 — CID 178173293

About [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate

[3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate (PubChem CID 178173293) has the molecular formula C39H49BN2O6 and a molecular weight of 652.64 g/mol. Its IUPAC name is [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate
• PubChem CID: 178173293
• Molecular Formula: C39H49BN2O6
• Molecular Weight: 652.64 g/mol
• Exact Mass: 652.37
• IUPAC Name: [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate
• SMILES: CO[C@@H](C)c1ncc(OCc2ccccc2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2n1CCC3
• InChI: InChI=1S/C39H49BN2O6/c1-25(44-9)34-32(20-30(22-41-34)45-23-27-14-11-10-12-15-27)36-33(21-37(3,4)24-46-26(2)43)31-19-29(18-28-16-13-17-42(36)35(28)31)40-47-38(5,6)39(7,8)48-40/h10-12,14-15,18-20,22,25H,13,16-17,21,23-24H2,1-9H3/t25-/m0/s1
• InChIKey: DFQBPTFCJMGSIB-VWLOTQADSA-N
• XLogP: 7.37
• TPSA: 81.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
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-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate?

The IUPAC name of [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate (CID 178173293) is [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate.

What is the SMILES notation for [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate?

The canonical SMILES for [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate is CO[C@@H](C)c1ncc(OCc2ccccc2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(B3OC(C)(C)C(C)(C)O3)cc3c2n1CCC3.

What is the InChIKey of [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate?

The InChIKey is DFQBPTFCJMGSIB-VWLOTQADSA-N. The full InChI is InChI=1S/C39H49BN2O6/c1-25(44-9)34-32(20-30(22-41-34)45-23-27-14-11-10-12-15-27)36-33(21-37(3,4)24-46-26(2)43)31-19-29(18-28-16-13-17-42(36)35(28)31)40-47-38(5,6)39(7,8)48-40/h10-12,14-15,18-20,22,25H,13,16-17,21,23-24H2,1-9H3/t25-/m0/s1.

What are the key properties of [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate?

[3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate has a molecular weight of 652.64 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[(1S)-1-methoxyethyl]-5-phenylmethoxy-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-dimethylpropyl] acetate is sourced from PubChem (CID 178173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).