tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate

C28H36BN3O6 — CID 174070497

About tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate (PubChem CID 174070497) has the molecular formula C28H36BN3O6 and a molecular weight of 521.42 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate
• PubChem CID: 174070497
• Molecular Formula: C28H36BN3O6
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.27
• IUPAC Name: tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccnc(OCCOc2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)c1
• InChI: InChI=1S/C28H36BN3O6/c1-26(2,3)36-25(33)32-17-19-10-11-30-24(14-19)35-13-12-34-22-16-20-15-21(8-9-23(20)31-18-22)29-37-27(4,5)28(6,7)38-29/h8-11,14-16,18H,12-13,17H2,1-7H3,(H,32,33)
• InChIKey: XVSPHLPKLWACTH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate (CID 174070497) is tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(OCCOc2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)c1.

What is the InChIKey of tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate?

The InChIKey is XVSPHLPKLWACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BN3O6/c1-26(2,3)36-25(33)32-17-19-10-11-30-24(14-19)35-13-12-34-22-16-20-15-21(8-9-23(20)31-18-22)29-37-27(4,5)28(6,7)38-29/h8-11,14-16,18H,12-13,17H2,1-7H3,(H,32,33).

What are the key properties of tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate?

tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate has a molecular weight of 521.42 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxyethoxy]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 174070497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).