benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate

C105H108BBr3N16O16 — CID 157152106

About benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate

benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate (PubChem CID 157152106) has the molecular formula C105H108BBr3N16O16 and a molecular weight of 2100.64 g/mol. Its IUPAC name is benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate
• PubChem CID: 157152106
• Molecular Formula: C105H108BBr3N16O16
• Molecular Weight: 2100.64 g/mol
• Exact Mass: 2096.58
• IUPAC Name: benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate
• SMILES: Brc1cnc2c(c1)CCCN2.CC1(C)OB(c2cncc(CC(=O)OCc3ccccc3)c2)OC1(C)C.CCOC(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.NC(=O)N1CCCc2cc(-c3cncc(CC(=O)O)c3)cnc21.O=C(Cc1cncc(-c2cnc3c(c2)CCCN3)c1)OCc1ccccc1.O=C(Cc1cncc(Br)c1)OCc1ccccc1.O=C(O)Cc1cncc(Br)c1
• InChI: InChI=1S/C22H21N3O2.C20H24BNO4.C18H20N4O3.C16H16N4O3.C14H12BrNO2.C8H9BrN2.C7H6BrNO2/c26-21(27-15-16-5-2-1-3-6-16)10-17-9-19(13-23-12-17)20-11-18-7-4-8-24-22(18)25-14-20;1-19(2)20(3,4)26-21(25-19)17-10-16(12-22-13-17)11-18(23)24-14-15-8-6-5-7-9-15;1-2-25-16(23)7-12-6-14(10-20-9-12)15-8-13-4-3-5-22(18(19)24)17(13)21-11-15;17-16(23)20-3-1-2-11-6-13(9-19-15(11)20)12-4-10(5-14(21)22)7-18-8-12;15-13-6-12(8-16-9-13)7-14(17)18-10-11-4-2-1-3-5-11;9-7-4-6-2-1-3-10-8(6)11-5-7;8-6-1-5(2-7(10)11)3-9-4-6/h1-3,5-6,9,11-14H,4,7-8,10,15H2,(H,24,25);5-10,12-13H,11,14H2,1-4H3;6,8-11H,2-5,7H2,1H3,(H2,19,24);4,6-9H,1-3,5H2,(H2,17,23)(H,21,22);1-6,8-9H,7,10H2;4-5H,1-3H2,(H,10,11);1,3-4H,2H2,(H,10,11)
• InChIKey: ALJLDNBKXKGEFD-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 443.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.64
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate?

The IUPAC name of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate (CID 157152106) is benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate.

What is the SMILES notation for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate?

The canonical SMILES for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate is Brc1cnc2c(c1)CCCN2.CC1(C)OB(c2cncc(CC(=O)OCc3ccccc3)c2)OC1(C)C.CCOC(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.NC(=O)N1CCCc2cc(-c3cncc(CC(=O)O)c3)cnc21.O=C(Cc1cncc(-c2cnc3c(c2)CCCN3)c1)OCc1ccccc1.O=C(Cc1cncc(Br)c1)OCc1ccccc1.O=C(O)Cc1cncc(Br)c1.

What is the InChIKey of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate?

The InChIKey is ALJLDNBKXKGEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C20H24BNO4.C18H20N4O3.C16H16N4O3.C14H12BrNO2.C8H9BrN2.C7H6BrNO2/c26-21(27-15-16-5-2-1-3-6-16)10-17-9-19(13-23-12-17)20-11-18-7-4-8-24-22(18)25-14-20;1-19(2)20(3,4)26-21(25-19)17-10-16(12-22-13-17)11-18(23)24-14-15-8-6-5-7-9-15;1-2-25-16(23)7-12-6-14(10-20-9-12)15-8-13-4-3-5-22(18(19)24)17(13)21-11-15;17-16(23)20-3-1-2-11-6-13(9-19-15(11)20)12-4-10(5-14(21)22)7-18-8-12;15-13-6-12(8-16-9-13)7-14(17)18-10-11-4-2-1-3-5-11;9-7-4-6-2-1-3-10-8(6)11-5-7;8-6-1-5(2-7(10)11)3-9-4-6/h1-3,5-6,9,11-14H,4,7-8,10,15H2,(H,24,25);5-10,12-13H,11,14H2,1-4H3;6,8-11H,2-5,7H2,1H3,(H2,19,24);4,6-9H,1-3,5H2,(H2,17,23)(H,21,22);1-6,8-9H,7,10H2;4-5H,1-3H2,(H,10,11);1,3-4H,2H2,(H,10,11).

What are the key properties of benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate?

benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate has a molecular weight of 2100.64 g/mol, XLogP of 16.94, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(5-bromo-3-pyridinyl)acetate;benzyl 2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate;benzyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate;2-(5-bromo-3-pyridinyl)acetic acid;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetic acid;ethyl 2-[5-(8-carbamoyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 157152106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).