tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate

C29H40BN3O5 — CID 66917501

About tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate (PubChem CID 66917501) has the molecular formula C29H40BN3O5 and a molecular weight of 521.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 66917501
• Molecular Formula: C29H40BN3O5
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.31
• IUPAC Name: tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate
• SMILES: COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C=Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C29H40BN3O5/c1-27(2,3)36-26(34)33-17-15-32(16-18-33)24-13-10-21(11-14-24)9-12-22-19-23(20-31-25(22)35-8)30-37-28(4,5)29(6,7)38-30/h9-14,19-20H,15-18H2,1-8H3
• InChIKey: QLKSLTGOZPAOBA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate (CID 66917501) is tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate is COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C=Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate?

The InChIKey is QLKSLTGOZPAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BN3O5/c1-27(2,3)36-26(34)33-17-15-32(16-18-33)24-13-10-21(11-14-24)9-12-22-19-23(20-31-25(22)35-8)30-37-28(4,5)29(6,7)38-30/h9-14,19-20H,15-18H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 521.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).