2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

C51H64N8O8 — CID 146607898

About 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid

2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (PubChem CID 146607898) has the molecular formula C51H64N8O8 and a molecular weight of 917.12 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• PubChem CID: 146607898
• Molecular Formula: C51H64N8O8
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.48
• IUPAC Name: 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid
• SMILES: COc1ccc(C(C(=O)OOc2ccc(C(C(=O)O)N3CCC(C(=O)NCCCc4ccc5c(n4)NCCC5)CC3)cc2)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1
• InChI: InChI=1S/C51H64N8O8/c1-65-42-18-12-35(13-19-42)45(59-32-24-39(25-33-59)49(61)55-29-5-9-41-17-11-37-7-3-27-53-47(37)57-41)51(64)67-66-43-20-14-34(15-21-43)44(50(62)63)58-30-22-38(23-31-58)48(60)54-28-4-8-40-16-10-36-6-2-26-52-46(36)56-40/h10-21,38-39,44-45H,2-9,22-33H2,1H3,(H,52,56)(H,53,57)(H,54,60)(H,55,61)(H,62,63)
• InChIKey: WIPXSPFLYFFJKK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 196.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid (CID 146607898) is 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is COc1ccc(C(C(=O)OOc2ccc(C(C(=O)O)N3CCC(C(=O)NCCCc4ccc5c(n4)NCCC5)CC3)cc2)N2CCC(C(=O)NCCCc3ccc4c(n3)NCCC4)CC2)cc1.

What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

The InChIKey is WIPXSPFLYFFJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O8/c1-65-42-18-12-35(13-19-42)45(59-32-24-39(25-33-59)49(61)55-29-5-9-41-17-11-37-7-3-27-53-47(37)57-41)51(64)67-66-43-20-14-34(15-21-43)44(50(62)63)58-30-22-38(23-31-58)48(60)54-28-4-8-40-16-10-36-6-2-26-52-46(36)56-40/h10-21,38-39,44-45H,2-9,22-33H2,1H3,(H,52,56)(H,53,57)(H,54,60)(H,55,61)(H,62,63).

What are the key properties of 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid?

2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 917.12 g/mol, XLogP of 5.83, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-methoxyphenyl)-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]peroxyphenyl]-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).