benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one

C121H143BBr2N14O18 — CID 162131139

About benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one

benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one (PubChem CID 162131139) has the molecular formula C121H143BBr2N14O18 and a molecular weight of 2252.17 g/mol. Its IUPAC name is benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one
• PubChem CID: 162131139
• Molecular Formula: C121H143BBr2N14O18
• Molecular Weight: 2252.17 g/mol
• Exact Mass: 2248.92
• IUPAC Name: benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one
• SMILES: CC(C)(C(=O)N1CCOCC1)c1cncc(-c2cnc3c(c2)CCCN3)c1.CC(C)(C(=O)OCc1ccccc1)c1cncc(Br)c1.CC(C)(C)OC(=O)N1CCCc2cc(-c3cncc(C(C)(C)C(=O)O)c3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(-c3cncc(C(C)(C)C(=O)OCc4ccccc4)c3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.O=C(Cc1cncc(Br)c1)OCc1ccccc1
• InChI: InChI=1S/C29H33N3O4.C22H27N3O4.C21H26N4O2.C19H29BN2O4.C16H16BrNO2.C14H12BrNO2/c1-28(2,3)36-27(34)32-13-9-12-21-14-22(17-31-25(21)32)23-15-24(18-30-16-23)29(4,5)26(33)35-19-20-10-7-6-8-11-20;1-21(2,3)29-20(28)25-8-6-7-14-9-15(12-24-18(14)25)16-10-17(13-23-11-16)22(4,5)19(26)27;1-21(2,20(26)25-6-8-27-9-7-25)18-11-17(12-22-14-18)16-10-15-4-3-5-23-19(15)24-13-16;1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-16(2,13-8-14(17)10-18-9-13)15(19)20-11-12-6-4-3-5-7-12;15-13-6-12(8-16-9-13)7-14(17)18-10-11-4-2-1-3-5-11/h6-8,10-11,14-18H,9,12-13,19H2,1-5H3;9-13H,6-8H2,1-5H3,(H,26,27);10-14H,3-9H2,1-2H3,(H,23,24);11-12H,8-10H2,1-7H3;3-10H,11H2,1-2H3;1-6,8-9H,7,10H2
• InChIKey: ZIRHNDUQNCWJHM-UHFFFAOYSA-N
• XLogP: 22.75
• TPSA: 380.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.17
LogP ≤ 5	22.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one?

The IUPAC name of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one (CID 162131139) is benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one.

What is the SMILES notation for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one?

The canonical SMILES for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one is CC(C)(C(=O)N1CCOCC1)c1cncc(-c2cnc3c(c2)CCCN3)c1.CC(C)(C(=O)OCc1ccccc1)c1cncc(Br)c1.CC(C)(C)OC(=O)N1CCCc2cc(-c3cncc(C(C)(C)C(=O)O)c3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(-c3cncc(C(C)(C)C(=O)OCc4ccccc4)c3)cnc21.CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.O=C(Cc1cncc(Br)c1)OCc1ccccc1.

What is the InChIKey of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one?

The InChIKey is ZIRHNDUQNCWJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.C22H27N3O4.C21H26N4O2.C19H29BN2O4.C16H16BrNO2.C14H12BrNO2/c1-28(2,3)36-27(34)32-13-9-12-21-14-22(17-31-25(21)32)23-15-24(18-30-16-23)29(4,5)26(33)35-19-20-10-7-6-8-11-20;1-21(2,3)29-20(28)25-8-6-7-14-9-15(12-24-18(14)25)16-10-17(13-23-11-16)22(4,5)19(26)27;1-21(2,20(26)25-6-8-27-9-7-25)18-11-17(12-22-14-18)16-10-15-4-3-5-23-19(15)24-13-16;1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-16(2,13-8-14(17)10-18-9-13)15(19)20-11-12-6-4-3-5-7-12;15-13-6-12(8-16-9-13)7-14(17)18-10-11-4-2-1-3-5-11/h6-8,10-11,14-18H,9,12-13,19H2,1-5H3;9-13H,6-8H2,1-5H3,(H,26,27);10-14H,3-9H2,1-2H3,(H,23,24);11-12H,8-10H2,1-7H3;3-10H,11H2,1-2H3;1-6,8-9H,7,10H2.

What are the key properties of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one?

benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one has a molecular weight of 2252.17 g/mol, XLogP of 22.75, 20 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate;tert-butyl 6-[5-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;2-methyl-2-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3-pyridinyl]propanoic acid;2-methyl-1-morpholin-4-yl-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 162131139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).