17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C23H32N4O4 — CID 110069855

About 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110069855) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

• Compound Name: 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• PubChem CID: 110069855
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
• SMILES: CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCc1cnn(C)c1)C2
• InChI: InChI=1S/C23H32N4O4/c1-3-30-20-9-7-8-19-16-27(22(29)11-10-18-14-25-26(2)15-18)17-21(28)24-12-5-4-6-13-31-23(19)20/h7-9,14-15H,3-6,10-13,16-17H2,1-2H3,(H,24,28)
• InChIKey: SNEUPEXNJJSRLL-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The IUPAC name of 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110069855) is 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

What is the SMILES notation for 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The canonical SMILES for 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCc1cnn(C)c1)C2.

What is the InChIKey of 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

The InChIKey is SNEUPEXNJJSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-30-20-9-7-8-19-16-27(22(29)11-10-18-14-25-26(2)15-18)17-21(28)24-12-5-4-6-13-31-23(19)20/h7-9,14-15H,3-6,10-13,16-17H2,1-2H3,(H,24,28).

What are the key properties of 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?

17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 428.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethoxy-11-[3-(1-methylpyrazol-4-yl)propanoyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110069855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).