3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid

C27H25N5O8 — CID 23885326

About 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23885326) has the molecular formula C27H25N5O8 and a molecular weight of 547.52 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23885326
• Molecular Formula: C27H25N5O8
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1)c1cccnc1
• InChI: InChI=1S/C27H25N5O8/c33-25(34)14-20(19-2-1-7-28-15-19)29-26(35)17-3-5-21(22(12-17)32(37)38)30-8-10-31(11-9-30)27(36)18-4-6-23-24(13-18)40-16-39-23/h1-7,12-13,15,20H,8-11,14,16H2,(H,29,35)(H,33,34)
• InChIKey: PUSPRRUOHRQEER-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 164.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23885326) is 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1)c1cccnc1.

What is the InChIKey of 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is PUSPRRUOHRQEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O8/c33-25(34)14-20(19-2-1-7-28-15-19)29-26(35)17-3-5-21(22(12-17)32(37)38)30-8-10-31(11-9-30)27(36)18-4-6-23-24(13-18)40-16-39-23/h1-7,12-13,15,20H,8-11,14,16H2,(H,29,35)(H,33,34).

What are the key properties of 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 547.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).