7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid

C29H32Cl2N4O4 — CID 131742556

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid (PubChem CID 131742556) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid
• PubChem CID: 131742556
• Molecular Formula: C29H32Cl2N4O4
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cccnc1.O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
• InChI: InChI=1S/C23H27Cl2N3O2.C6H5NO2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;8-6(9)5-2-1-3-7-4-5/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);1-4H,(H,8,9)
• InChIKey: CXZPIUIXTRBHCV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid (CID 131742556) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid?

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid is O=C(O)c1cccnc1.O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid?

The InChIKey is CXZPIUIXTRBHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2.C6H5NO2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;8-6(9)5-2-1-3-7-4-5/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);1-4H,(H,8,9).

What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid?

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid has a molecular weight of 571.51 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid is sourced from PubChem (CID 131742556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).