2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one

C71H69BBr2N16O9 — CID 159928430

About 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one

2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one (PubChem CID 159928430) has the molecular formula C71H69BBr2N16O9 and a molecular weight of 1461.06 g/mol. Its IUPAC name is 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one.

Molecular Properties

• Compound Name: 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one
• PubChem CID: 159928430
• Molecular Formula: C71H69BBr2N16O9
• Molecular Weight: 1461.06 g/mol
• Exact Mass: 1458.39
• IUPAC Name: 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one
• SMILES: Nc1cccc(-c2nncn2CCCOCc2ccc(Br)cc2C(=O)O)n1.O=C1Cc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C27H25N5O2.C18H18BrN5O3.C18H16BrN5O2.C8H10BNO2/c33-26-14-22-3-1-4-25(30-22)27-31-29-17-32(27)11-2-12-34-16-21-8-7-19(13-23(21)26)20-9-10-24(28-15-20)18-5-6-18;19-13-6-5-12(14(9-13)18(25)26)10-27-8-2-7-24-11-21-23-17(24)15-3-1-4-16(20)22-15;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h1,3-4,7-10,13,15,17-18H,2,5-6,11-12,14,16H2;1,3-6,9,11H,2,7-8,10H2,(H2,20,22)(H,25,26);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);3-6,11-12H,1-2H2
• InChIKey: NZIDCLYTXMEIAE-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 334.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.06
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one?

The IUPAC name of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one (CID 159928430) is 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one.

What is the SMILES notation for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one?

The canonical SMILES for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one is Nc1cccc(-c2nncn2CCCOCc2ccc(Br)cc2C(=O)O)n1.O=C1Cc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one?

The InChIKey is NZIDCLYTXMEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2.C18H18BrN5O3.C18H16BrN5O2.C8H10BNO2/c33-26-14-22-3-1-4-25(30-22)27-31-29-17-32(27)11-2-12-34-16-21-8-7-19(13-23(21)26)20-9-10-24(28-15-20)18-5-6-18;19-13-6-5-12(14(9-13)18(25)26)10-27-8-2-7-24-11-21-23-17(24)15-3-1-4-16(20)22-15;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;11-9(12)7-3-4-8(10-5-7)6-1-2-6/h1,3-4,7-10,13,15,17-18H,2,5-6,11-12,14,16H2;1,3-6,9,11H,2,7-8,10H2,(H2,20,22)(H,25,26);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);3-6,11-12H,1-2H2.

What are the key properties of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one?

2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one has a molecular weight of 1461.06 g/mol, XLogP of 10.53, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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-cyclopropyl-3-pyridinyl)boronic acid;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one is sourced from PubChem (CID 159928430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).