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

C31H36N4O6 — CID 172666398

About 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-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 172666398) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-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: 172666398
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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)CCn1ccccc1=O)CCCC(=O)NCCc1ccc(O)c-2c1
• InChI: InChI=1S/C31H36N4O6/c1-41-27-11-9-23-21-25(27)31(40)33-14-5-18-34(30(39)13-19-35-16-3-2-7-29(35)38)17-4-6-28(37)32-15-12-22-8-10-26(36)24(23)20-22/h2-3,7-11,16,20-21,36H,4-6,12-15,17-19H2,1H3,(H,32,37)(H,33,40)
• InChIKey: NFEHCXWBLWLCLN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione (CID 172666398) is 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-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)CCn1ccccc1=O)CCCC(=O)NCCc1ccc(O)c-2c1.

What is the InChIKey of 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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 NFEHCXWBLWLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-41-27-11-9-23-21-25(27)31(40)33-14-5-18-34(30(39)13-19-35-16-3-2-7-29(35)38)17-4-6-28(37)32-15-12-22-8-10-26(36)24(23)20-22/h2-3,7-11,16,20-21,36H,4-6,12-15,17-19H2,1H3,(H,32,37)(H,33,40).

What are the key properties of 23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-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-[3-(2-oxo-1-pyridinyl)propanoyl]-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 560.65 g/mol, XLogP of 2.72, 4 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-[3-(2-oxo-1-pyridinyl)propanoyl]-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 172666398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).