3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C45H53B2Br2N9O8 — CID 158345215

About 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 158345215) has the molecular formula C45H53B2Br2N9O8 and a molecular weight of 1029.41 g/mol. Its IUPAC name is 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 158345215
• Molecular Formula: C45H53B2Br2N9O8
• Molecular Weight: 1029.41 g/mol
• Exact Mass: 1027.26
• IUPAC Name: 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: Brc1cncc(C2COC2)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.NC(=O)N1CCCc2cc(-c3cncc(C4COC4)c3)cnc21.OB(O)c1cncc(Br)c1
• InChI: InChI=1S/C17H18N4O2.C15H22BN3O3.C8H8BrNO.C5H5BBrNO2/c18-17(22)21-3-1-2-11-4-14(8-20-16(11)21)12-5-13(7-19-6-12)15-9-23-10-15;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;9-8-1-6(2-10-3-8)7-4-11-5-7;7-5-1-4(6(9)10)2-8-3-5/h4-8,15H,1-3,9-10H2,(H2,18,22);8-9H,5-7H2,1-4H3,(H2,17,20);1-3,7H,4-5H2;1-3,9-10H
• InChIKey: GRQMPJCLXGDLRI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 234.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 158345215) is 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is Brc1cncc(C2COC2)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.NC(=O)N1CCCc2cc(-c3cncc(C4COC4)c3)cnc21.OB(O)c1cncc(Br)c1.

What is the InChIKey of 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is GRQMPJCLXGDLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2.C15H22BN3O3.C8H8BrNO.C5H5BBrNO2/c18-17(22)21-3-1-2-11-4-14(8-20-16(11)21)12-5-13(7-19-6-12)15-9-23-10-15;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;9-8-1-6(2-10-3-8)7-4-11-5-7;7-5-1-4(6(9)10)2-8-3-5/h4-8,15H,1-3,9-10H2,(H2,18,22);8-9H,5-7H2,1-4H3,(H2,17,20);1-3,7H,4-5H2;1-3,9-10H.

What are the key properties of 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1029.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(oxetan-3-yl)pyridine;(5-bromo-3-pyridinyl)boronic acid;6-[5-(oxetan-3-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 158345215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).