15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid

C50H50BIN12O6 — CID 157163673

About 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid

15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid (PubChem CID 157163673) has the molecular formula C50H50BIN12O6 and a molecular weight of 1052.74 g/mol. Its IUPAC name is 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid
• PubChem CID: 157163673
• Molecular Formula: C50H50BIN12O6
• Molecular Weight: 1052.74 g/mol
• Exact Mass: 1052.31
• IUPAC Name: 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid
• SMILES: CC1CCCOc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn21.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(C)CCCO3)cn1.Cc1ccc(B(O)O)cn1
• InChI: InChI=1S/C25H24N6O2.C19H18IN5O2.C6H8BNO2/c1-16-8-9-19(14-26-16)18-10-11-22-20(13-18)25(32)29-23-7-3-6-21(28-23)24-30-27-15-31(24)17(2)5-4-12-33-22;1-12-4-3-9-27-16-8-7-13(20)10-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18;1-5-2-3-6(4-8-5)7(9)10/h3,6-11,13-15,17H,4-5,12H2,1-2H3,(H,28,29,32);2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26);2-4,9-10H,1H3
• InChIKey: AMQWXFNKYPVIMQ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 230.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.74
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid?

The IUPAC name of 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid (CID 157163673) is 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid.

What is the SMILES notation for 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid?

The canonical SMILES for 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid is CC1CCCOc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn21.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(C)CCCO3)cn1.Cc1ccc(B(O)O)cn1.

What is the InChIKey of 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid?

The InChIKey is AMQWXFNKYPVIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2.C19H18IN5O2.C6H8BNO2/c1-16-8-9-19(14-26-16)18-10-11-22-20(13-18)25(32)29-23-7-3-6-21(28-23)24-30-27-15-31(24)17(2)5-4-12-33-22;1-12-4-3-9-27-16-8-7-13(20)10-14(16)19(26)23-17-6-2-5-15(22-17)18-24-21-11-25(12)18;1-5-2-3-6(4-8-5)7(9)10/h3,6-11,13-15,17H,4-5,12H2,1-2H3,(H,28,29,32);2,5-8,10-12H,3-4,9H2,1H3,(H,22,23,26);2-4,9-10H,1H3.

What are the key properties of 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid?

15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid has a molecular weight of 1052.74 g/mol, XLogP of 7.70, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-iodo-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(6-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 157163673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).