6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid

C23H23N5O6 — CID 53353725

About 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 53353725) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 53353725
• Molecular Formula: C23H23N5O6
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.16
• IUPAC Name: 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(CNCC(Cc2ccc([N+](=O)[O-])cc2)NCc2cccc(C(=O)O)n2)n1
• InChI: InChI=1S/C23H23N5O6/c29-22(30)20-5-1-3-16(26-20)12-24-13-18(11-15-7-9-19(10-8-15)28(33)34)25-14-17-4-2-6-21(27-17)23(31)32/h1-10,18,24-25H,11-14H2,(H,29,30)(H,31,32)
• InChIKey: OSRYLNUYAOJNIJ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 167.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid (CID 53353725) is 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CNCC(Cc2ccc([N+](=O)[O-])cc2)NCc2cccc(C(=O)O)n2)n1.

What is the InChIKey of 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is OSRYLNUYAOJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c29-22(30)20-5-1-3-16(26-20)12-24-13-18(11-15-7-9-19(10-8-15)28(33)34)25-14-17-4-2-6-21(27-17)23(31)32/h1-10,18,24-25H,11-14H2,(H,29,30)(H,31,32).

What are the key properties of 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[2-[(6-carboxy-2-pyridinyl)methylamino]-3-(4-nitrophenyl)propyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 53353725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).