3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid

C27H24N6O6 — CID 23738499

About 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23738499) has the molecular formula C27H24N6O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23738499
• Molecular Formula: C27H24N6O6
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: N#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC(CC(=O)O)c4cccnc4)cc3[N+](=O)[O-])CC2)cc1
• InChI: InChI=1S/C27H24N6O6/c28-16-18-3-5-19(6-4-18)27(37)32-12-10-31(11-13-32)23-8-7-20(14-24(23)33(38)39)26(36)30-22(15-25(34)35)21-2-1-9-29-17-21/h1-9,14,17,22H,10-13,15H2,(H,30,36)(H,34,35)
• InChIKey: CVLXRPNTFYXYGG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 169.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23738499) is 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid is N#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC(CC(=O)O)c4cccnc4)cc3[N+](=O)[O-])CC2)cc1.

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

The InChIKey is CVLXRPNTFYXYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6/c28-16-18-3-5-19(6-4-18)27(37)32-12-10-31(11-13-32)23-8-7-20(14-24(23)33(38)39)26(36)30-22(15-25(34)35)21-2-1-9-29-17-21/h1-9,14,17,22H,10-13,15H2,(H,30,36)(H,34,35).

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

3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 528.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23738499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).