3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

C45H58F2N8O6 — CID 146608418

About 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid

3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 146608418) has the molecular formula C45H58F2N8O6 and a molecular weight of 845.00 g/mol. Its IUPAC name is 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
• PubChem CID: 146608418
• Molecular Formula: C45H58F2N8O6
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.44
• IUPAC Name: 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(C(C(=O)O)N2CCC(F)(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C45H58F2N8O6/c46-44(42(60)50-23-3-7-34-15-13-32-5-1-21-48-38(32)52-34)17-25-54(26-18-44)36(40(56)57)29-30-9-11-31(12-10-30)37(41(58)59)55-27-19-45(47,20-28-55)43(61)51-24-4-8-35-16-14-33-6-2-22-49-39(33)53-35/h9-16,36-37H,1-8,17-29H2,(H,48,52)(H,49,53)(H,50,60)(H,51,61)(H,56,57)(H,58,59)
• InChIKey: AKEFGHNAUOWKTP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 189.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.00
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid (CID 146608418) is 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is O=C(O)C(Cc1ccc(C(C(=O)O)N2CCC(F)(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1)N1CCC(F)(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?

The InChIKey is AKEFGHNAUOWKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N8O6/c46-44(42(60)50-23-3-7-34-15-13-32-5-1-21-48-38(32)52-34)17-25-54(26-18-44)36(40(56)57)29-30-9-11-31(12-10-30)37(41(58)59)55-27-19-45(47,20-28-55)43(61)51-24-4-8-35-16-14-33-6-2-22-49-39(33)53-35/h9-16,36-37H,1-8,17-29H2,(H,48,52)(H,49,53)(H,50,60)(H,51,61)(H,56,57)(H,58,59).

What are the key properties of 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid?

3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 845.00 g/mol, XLogP of 4.42, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[carboxy-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]methyl]phenyl]-2-[4-fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 146608418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).