5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid

C30H38Cl2N4O5 — CID 134505167

About 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid

5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 134505167) has the molecular formula C30H38Cl2N4O5 and a molecular weight of 605.56 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid
• PubChem CID: 134505167
• Molecular Formula: C30H38Cl2N4O5
• Molecular Weight: 605.56 g/mol
• Exact Mass: 604.22
• IUPAC Name: 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid
• SMILES: CC(CC(C)C(=O)Nc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(Cl)c1Cl)C(=O)O
• InChI: InChI=1S/C30H38Cl2N4O5/c1-19(17-20(2)30(39)40)29(38)34-23-8-9-25(28(32)27(23)31)36-14-12-35(13-15-36)11-3-4-16-41-22-7-5-21-6-10-26(37)33-24(21)18-22/h5,7-9,18-20H,3-4,6,10-17H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)
• InChIKey: VJKLLEYARNHJQF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
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 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid (CID 134505167) is 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid is CC(CC(C)C(=O)Nc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(Cl)c1Cl)C(=O)O.

What is the InChIKey of 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid?

The InChIKey is VJKLLEYARNHJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N4O5/c1-19(17-20(2)30(39)40)29(38)34-23-8-9-25(28(32)27(23)31)36-14-12-35(13-15-36)11-3-4-16-41-22-7-5-21-6-10-26(37)33-24(21)18-22/h5,7-9,18-20H,3-4,6,10-17H2,1-2H3,(H,33,37)(H,34,38)(H,39,40).

What are the key properties of 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid?

5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 605.56 g/mol, XLogP of 5.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]anilino]-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 134505167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).