6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid

C27H33N9O9 — CID 171358404

About 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid

6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 171358404) has the molecular formula C27H33N9O9 and a molecular weight of 627.62 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 171358404
• Molecular Formula: C27H33N9O9
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.24
• IUPAC Name: 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
• SMILES: NCCCOc1nc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCCCN)n2)c(OCCCN)n1
• InChI: InChI=1S/C27H33N9O9/c28-10-1-13-43-24-18(31-23(38)17-8-9-21(36(41)42)26(34-17)45-15-3-12-30)5-4-16(33-24)22(37)32-19-6-7-20(27(39)40)35-25(19)44-14-2-11-29/h4-9H,1-3,10-15,28-30H2,(H,31,38)(H,32,37)(H,39,40)
• InChIKey: RMXICQSUDVNHAX-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 283.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid (CID 171358404) is 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid is NCCCOc1nc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCCCN)n2)c(OCCCN)n1.

What is the InChIKey of 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid?

The InChIKey is RMXICQSUDVNHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O9/c28-10-1-13-43-24-18(31-23(38)17-8-9-21(36(41)42)26(34-17)45-15-3-12-30)5-4-16(33-24)22(37)32-19-6-7-20(27(39)40)35-25(19)44-14-2-11-29/h4-9H,1-3,10-15,28-30H2,(H,31,38)(H,32,37)(H,39,40).

What are the key properties of 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid?

6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 627.62 g/mol, XLogP of 1.17, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-[[6-(3-aminopropoxy)-5-nitropyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 171358404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).