4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid

C25H28ClN3O6 — CID 87668157

About 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid

4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 87668157) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 87668157
• Molecular Formula: C25H28ClN3O6
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.17
• IUPAC Name: 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(Cc2cc(=O)c(OCCCCCOc3ccc4ccc(Cl)cc4n3)co2)CC1
• InChI: InChI=1S/C25H28ClN3O6/c26-19-6-4-18-5-7-24(27-21(18)14-19)34-13-3-1-2-12-33-23-17-35-20(15-22(23)30)16-28-8-10-29(11-9-28)25(31)32/h4-7,14-15,17H,1-3,8-13,16H2,(H,31,32)
• InChIKey: IAHOHSVZMWSUSQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 105.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid (CID 87668157) is 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2cc(=O)c(OCCCCCOc3ccc4ccc(Cl)cc4n3)co2)CC1.

What is the InChIKey of 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is IAHOHSVZMWSUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c26-19-6-4-18-5-7-24(27-21(18)14-19)34-13-3-1-2-12-33-23-17-35-20(15-22(23)30)16-28-8-10-29(11-9-28)25(31)32/h4-7,14-15,17H,1-3,8-13,16H2,(H,31,32).

What are the key properties of 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid?

4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 501.97 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-(7-chloroquinolin-2-yl)oxypentoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87668157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).