2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

C37H25N3O6 — CID 126729589

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729589) has the molecular formula C37H25N3O6 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 126729589
• Molecular Formula: C37H25N3O6
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.17
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: COc1cccc(OC)c1-c1cccc2c(C#Cc3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cccc12
• InChI: InChI=1S/C37H25N3O6/c1-45-33-10-5-11-34(46-2)35(33)28-9-4-7-26-23(6-3-8-27(26)28)13-12-22-14-16-38-29(18-22)31-20-25(37(43)44)21-32(40-31)30-19-24(36(41)42)15-17-39-30/h3-11,14-21H,1-2H3,(H,41,42)(H,43,44)
• InChIKey: BSWUJSPUBIOBPW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 131.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729589) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is COc1cccc(OC)c1-c1cccc2c(C#Cc3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cccc12.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is BSWUJSPUBIOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O6/c1-45-33-10-5-11-34(46-2)35(33)28-9-4-7-26-23(6-3-8-27(26)28)13-12-22-14-16-38-29(18-22)31-20-25(37(43)44)21-32(40-31)30-19-24(36(41)42)15-17-39-30/h3-11,14-21H,1-2H3,(H,41,42)(H,43,44).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 607.62 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(2,6-dimethoxyphenyl)naphthalen-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).