2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)

C29H32N4O9 — CID 44658222

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate) (PubChem CID 44658222) has the molecular formula C29H32N4O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 44658222
• Molecular Formula: C29H32N4O9
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
• SMILES: O=C(C[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C25H28N4O.2C2H2O4/c30-24(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)27-25-20-9-4-5-11-22(20)26-23-12-6-10-21(23)25;2*3-1(4)2(5)6/h1-5,7-9,11H,6,10,12-18H2,(H,26,27,30);2*(H,3,4)(H,5,6)
• InChIKey: SZHRYBZEHKRKLM-UHFFFAOYSA-N
• XLogP: -3.71
• TPSA: 205.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate) (CID 44658222) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate) is O=C(C[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is SZHRYBZEHKRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O.2C2H2O4/c30-24(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)27-25-20-9-4-5-11-22(20)26-23-12-6-10-21(23)25;2*3-1(4)2(5)6/h1-5,7-9,11H,6,10,12-18H2,(H,26,27,30);2*(H,3,4)(H,5,6).

What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)?

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 580.59 g/mol, XLogP of -3.71, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 44658222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).