[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate

C30H40ClN3O4 — CID 155107928

About [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate

[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate (PubChem CID 155107928) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate
• PubChem CID: 155107928
• Molecular Formula: C30H40ClN3O4
• Molecular Weight: 542.12 g/mol
• Exact Mass: 541.27
• IUPAC Name: [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(C)c4Cl)CC3)cc21
• InChI: InChI=1S/C30H40ClN3O4/c1-4-22(2)30(36)38-21-34-27-20-25(12-10-24(27)11-13-28(34)35)37-19-6-5-14-32-15-17-33(18-16-32)26-9-7-8-23(3)29(26)31/h7-10,12,20,22H,4-6,11,13-19,21H2,1-3H3
• InChIKey: MYJQADJTROXENA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate?

The IUPAC name of [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate (CID 155107928) is [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate.

What is the SMILES notation for [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate?

The canonical SMILES for [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate is CCC(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(C)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate?

The InChIKey is MYJQADJTROXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4/c1-4-22(2)30(36)38-21-34-27-20-25(12-10-24(27)11-13-28(34)35)37-19-6-5-14-32-15-17-33(18-16-32)26-9-7-8-23(3)29(26)31/h7-10,12,20,22H,4-6,11,13-19,21H2,1-3H3.

What are the key properties of [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate?

[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate has a molecular weight of 542.12 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 155107928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).