4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one

C36H40N8O4 — CID 166621374

About 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one

4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one (PubChem CID 166621374) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one
• PubChem CID: 166621374
• Molecular Formula: C36H40N8O4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.32
• IUPAC Name: 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one
• SMILES: Cc1cc(C(=O)N2CCCOc3cccc(c3)C3c4ccc(cc4CCN3C(=O)CCCn3cncn3)OCC2)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C36H40N8O4/c1-24-19-31(33-25(2)40-41(3)35(33)39-24)36(46)42-13-6-17-47-28-8-4-7-27(21-28)34-30-11-10-29(48-18-16-42)20-26(30)12-15-44(34)32(45)9-5-14-43-23-37-22-38-43/h4,7-8,10-11,19-23,34H,5-6,9,12-18H2,1-3H3
• InChIKey: XVPUWVBSNKNTNJ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one?

The IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one (CID 166621374) is 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one.

What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one?

The canonical SMILES for 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one is Cc1cc(C(=O)N2CCCOc3cccc(c3)C3c4ccc(cc4CCN3C(=O)CCCn3cncn3)OCC2)c2c(C)nn(C)c2n1.

What is the InChIKey of 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one?

The InChIKey is XVPUWVBSNKNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-24-19-31(33-25(2)40-41(3)35(33)39-24)36(46)42-13-6-17-47-28-8-4-7-27(21-28)34-30-11-10-29(48-18-16-42)20-26(30)12-15-44(34)32(45)9-5-14-43-23-37-22-38-43/h4,7-8,10-11,19-23,34H,5-6,9,12-18H2,1-3H3.

What are the key properties of 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one?

4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one has a molecular weight of 648.77 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,4-triazol-1-yl)-1-[14-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-3-yl]butan-1-one is sourced from PubChem (CID 166621374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).