[7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate

C28H38Cl2N4O4 — CID 134425059

About [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate

[7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate (PubChem CID 134425059) has the molecular formula C28H38Cl2N4O4 and a molecular weight of 565.54 g/mol. Its IUPAC name is [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate.

Molecular Properties

• Compound Name: [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate
• PubChem CID: 134425059
• Molecular Formula: C28H38Cl2N4O4
• Molecular Weight: 565.54 g/mol
• Exact Mass: 564.23
• IUPAC Name: [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate
• SMILES: CC/C=C(Cl)\C(Cl)=C(/C)N1CCN(CCCCOc2ccc3ccc(=O)n(COC(=O)C(C)N)c3c2)CC1
• InChI: InChI=1S/C28H38Cl2N4O4/c1-4-7-24(29)27(30)21(3)33-15-13-32(14-16-33)12-5-6-17-37-23-10-8-22-9-11-26(35)34(25(22)18-23)19-38-28(36)20(2)31/h7-11,18,20H,4-6,12-17,19,31H2,1-3H3/b24-7+,27-21-
• InChIKey: OUGAUHHJCWNRIH-CJJRRMKWSA-N
• XLogP: 4.63
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate?

The IUPAC name of [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate (CID 134425059) is [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate.

What is the SMILES notation for [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate?

The canonical SMILES for [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate is CC/C=C(Cl)\C(Cl)=C(/C)N1CCN(CCCCOc2ccc3ccc(=O)n(COC(=O)C(C)N)c3c2)CC1.

What is the InChIKey of [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate?

The InChIKey is OUGAUHHJCWNRIH-CJJRRMKWSA-N. The full InChI is InChI=1S/C28H38Cl2N4O4/c1-4-7-24(29)27(30)21(3)33-15-13-32(14-16-33)12-5-6-17-37-23-10-8-22-9-11-26(35)34(25(22)18-23)19-38-28(36)20(2)31/h7-11,18,20H,4-6,12-17,19,31H2,1-3H3/b24-7+,27-21-.

What are the key properties of [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate?

[7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate has a molecular weight of 565.54 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-[(2Z,4E)-3,4-dichlorohepta-2,4-dien-2-yl]piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 2-aminopropanoate is sourced from PubChem (CID 134425059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).