3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C32H37F3N4O5 — CID 69302040

About 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69302040) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• PubChem CID: 69302040
• Molecular Formula: C32H37F3N4O5
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
• SMILES: O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CN(C(=O)CCCC(=O)N3CCNCC3)CC1N2
• InChI: InChI=1S/C32H37F3N4O5/c33-24-10-11-25(34)31(30(24)35)44-16-2-3-20-6-8-21(9-7-20)23-17-22-18-39(19-26(37-22)29(23)32(42)43)28(41)5-1-4-27(40)38-14-12-36-13-15-38/h6-11,22,26,36-37H,1-5,12-19H2,(H,42,43)
• InChIKey: MFPJLYIIUCXHAX-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The IUPAC name of 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69302040) is 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

What is the SMILES notation for 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The canonical SMILES for 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CN(C(=O)CCCC(=O)N3CCNCC3)CC1N2.

What is the InChIKey of 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

The InChIKey is MFPJLYIIUCXHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5/c33-24-10-11-25(34)31(30(24)35)44-16-2-3-20-6-8-21(9-7-20)23-17-22-18-39(19-26(37-22)29(23)32(42)43)28(41)5-1-4-27(40)38-14-12-36-13-15-38/h6-11,22,26,36-37H,1-5,12-19H2,(H,42,43).

What are the key properties of 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?

3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).