[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate

C30H40Cl2N4O4 — CID 58096717

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 58096717) has the molecular formula C30H40Cl2N4O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 58096717
• Molecular Formula: C30H40Cl2N4O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: CC(C)CC(N)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C30H40Cl2N4O4/c1-21(2)18-25(33)30(38)40-20-36-27-19-23(10-8-22(27)9-11-28(36)37)39-17-4-3-12-34-13-15-35(16-14-34)26-7-5-6-24(31)29(26)32/h5-8,10,19,21,25H,3-4,9,11-18,20,33H2,1-2H3
• InChIKey: KOYUISYFZRETPF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	5.13
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 [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate (CID 58096717) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate is CC(C)CC(N)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate?

The InChIKey is KOYUISYFZRETPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4/c1-21(2)18-25(33)30(38)40-20-36-27-19-23(10-8-22(27)9-11-28(36)37)39-17-4-3-12-34-13-15-35(16-14-34)26-7-5-6-24(31)29(26)32/h5-8,10,19,21,25H,3-4,9,11-18,20,33H2,1-2H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 591.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 58096717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).