1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

C26H36Cl2N4O3 — CID 165121218

About 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 165121218) has the molecular formula C26H36Cl2N4O3 and a molecular weight of 523.51 g/mol. Its IUPAC name is 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 165121218
• Molecular Formula: C26H36Cl2N4O3
• Molecular Weight: 523.51 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: Clc1cccc(Cl)c1.O=CNCCC(=O)O.c1cc2c(nc1CCCN1CCCCC1)NCCC2
• InChI: InChI=1S/C16H25N3.C6H4Cl2.C4H7NO3/c1-2-11-19(12-3-1)13-5-7-15-9-8-14-6-4-10-17-16(14)18-15;7-5-2-1-3-6(8)4-5;6-3-5-2-1-4(7)8/h8-9H,1-7,10-13H2,(H,17,18);1-4H;3H,1-2H2,(H,5,6)(H,7,8)
• InChIKey: PPXUVDGCHJQTRM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 165121218) is 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine is Clc1cccc(Cl)c1.O=CNCCC(=O)O.c1cc2c(nc1CCCN1CCCCC1)NCCC2.

What is the InChIKey of 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is PPXUVDGCHJQTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.C6H4Cl2.C4H7NO3/c1-2-11-19(12-3-1)13-5-7-15-9-8-14-6-4-10-17-16(14)18-15;7-5-2-1-3-6(8)4-5;6-3-5-2-1-4(7)8/h8-9H,1-7,10-13H2,(H,17,18);1-4H;3H,1-2H2,(H,5,6)(H,7,8).

What are the key properties of 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 523.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 165121218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).