23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

C28H32N4O6 — CID 172673626

About 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione

23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (PubChem CID 172673626) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

Molecular Properties

• Compound Name: 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• PubChem CID: 172673626
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
• SMILES: COc1ccc2cc1C(=O)NCCCN(C(=O)c1ocnc1C)CCCC(=O)NCCc1ccc(O)c-2c1
• InChI: InChI=1S/C28H32N4O6/c1-18-26(38-17-31-18)28(36)32-13-3-5-25(34)29-12-10-19-6-8-23(33)21(15-19)20-7-9-24(37-2)22(16-20)27(35)30-11-4-14-32/h6-9,15-17,33H,3-5,10-14H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: WGUFDEWSWACHCP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The IUPAC name of 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (CID 172673626) is 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione.

What is the SMILES notation for 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The canonical SMILES for 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is COc1ccc2cc1C(=O)NCCCN(C(=O)c1ocnc1C)CCCC(=O)NCCc1ccc(O)c-2c1.

What is the InChIKey of 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

The InChIKey is WGUFDEWSWACHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-18-26(38-17-31-18)28(36)32-13-3-5-25(34)29-12-10-19-6-8-23(33)21(15-19)20-7-9-24(37-2)22(16-20)27(35)30-11-4-14-32/h6-9,15-17,33H,3-5,10-14H2,1-2H3,(H,29,34)(H,30,35).

What are the key properties of 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione?

23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione has a molecular weight of 520.59 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172673626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).