6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

C28H37N5O5 — CID 139406838

About 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (PubChem CID 139406838) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
• PubChem CID: 139406838
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
• SMILES: O=CCCCC(=O)N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CCCC4)c3c2)CC1
• InChI: InChI=1S/C28H37N5O5/c34-18-4-1-6-26(35)33-16-14-31(15-17-33)11-5-19-38-22-7-8-25-24(20-22)23(9-10-29-25)28(37)30-21-27(36)32-12-2-3-13-32/h7-10,18,20H,1-6,11-17,19,21H2,(H,30,37)
• InChIKey: LHMDKXVLWOLYLT-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?

The IUPAC name of 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (CID 139406838) is 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?

The canonical SMILES for 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is O=CCCCC(=O)N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CCCC4)c3c2)CC1.

What is the InChIKey of 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?

The InChIKey is LHMDKXVLWOLYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c34-18-4-1-6-26(35)33-16-14-31(15-17-33)11-5-19-38-22-7-8-25-24(20-22)23(9-10-29-25)28(37)30-21-27(36)32-12-2-3-13-32/h7-10,18,20H,1-6,11-17,19,21H2,(H,30,37).

What are the key properties of 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?

6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 1.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 139406838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).