3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

C79H71B2Br4N11O11 — CID 157302100

About 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (PubChem CID 157302100) has the molecular formula C79H71B2Br4N11O11 and a molecular weight of 1691.74 g/mol. Its IUPAC name is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
• PubChem CID: 157302100
• Molecular Formula: C79H71B2Br4N11O11
• Molecular Weight: 1691.74 g/mol
• Exact Mass: 1687.23
• IUPAC Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
• SMILES: Brc1ccnc(Br)c1.COC(=O)c1ccc(-c2cc(B(O)O)ccn2)cc1.COC(=O)c1ccc(-c2cc(Br)ccn2)cc1.COC(=O)c1ccc(B(O)O)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1
• InChI: InChI=1S/C26H23N5O.C14H14BrN3.C13H12BNO4.C13H10BrNO2.C8H9BO4.C5H3Br2N/c1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-19-13(16)10-4-2-9(3-5-10)12-8-11(14(17)18)6-7-15-12;1-17-13(16)10-4-2-9(3-5-10)12-8-11(14)6-7-15-12;1-13-8(10)6-2-4-7(5-3-6)9(11)12;6-4-1-2-8-5(7)3-4/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32);2-4,9-10H,5-7H2,1H3;2-8,17-18H,1H3;2-8H,1H3;2-5,11-12H,1H3;1-3H
• InChIKey: BCAHLWIDAIDUPI-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 315.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.74
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?

The IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide (CID 157302100) is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is Brc1ccnc(Br)c1.COC(=O)c1ccc(-c2cc(B(O)O)ccn2)cc1.COC(=O)c1ccc(-c2cc(Br)ccn2)cc1.COC(=O)c1ccc(B(O)O)cc1.Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(N)=O)cc4)c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.

What is the InChIKey of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?

The InChIKey is BCAHLWIDAIDUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O.C14H14BrN3.C13H12BNO4.C13H10BrNO2.C8H9BO4.C5H3Br2N/c1-15-3-2-4-21(29-15)23-24(31-20-10-9-19(13-20)26(31)30-23)18-11-12-28-22(14-18)16-5-7-17(8-6-16)25(27)32;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-19-13(16)10-4-2-9(3-5-10)12-8-11(14(17)18)6-7-15-12;1-17-13(16)10-4-2-9(3-5-10)12-8-11(14)6-7-15-12;1-13-8(10)6-2-4-7(5-3-6)9(11)12;6-4-1-2-8-5(7)3-4/h2-8,11-12,14,19-20H,9-10,13H2,1H3,(H2,27,32);2-4,9-10H,5-7H2,1H3;2-8,17-18H,1H3;2-8H,1H3;2-5,11-12H,1H3;1-3H.

What are the key properties of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide?

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide has a molecular weight of 1691.74 g/mol, XLogP of 14.01, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 157302100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).