3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid

C37H47N5O5 — CID 67325156

About 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid

3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid (PubChem CID 67325156) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid
• PubChem CID: 67325156
• Molecular Formula: C37H47N5O5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.36
• IUPAC Name: 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid
• SMILES: CCCCCCCCCCCCN1C(c2ccccn2)C2(C(=O)O)CN(Cc3ccccn3)CC(C(=O)O)(C2=O)C1c1ccccn1
• InChI: InChI=1S/C37H47N5O5/c1-2-3-4-5-6-7-8-9-10-17-24-42-31(29-19-12-15-22-39-29)36(34(44)45)26-41(25-28-18-11-14-21-38-28)27-37(33(36)43,35(46)47)32(42)30-20-13-16-23-40-30/h11-16,18-23,31-32H,2-10,17,24-27H2,1H3,(H,44,45)(H,46,47)
• InChIKey: NZIUTDFAAQPEKZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid?

The IUPAC name of 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid (CID 67325156) is 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid.

What is the SMILES notation for 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid?

The canonical SMILES for 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid is CCCCCCCCCCCCN1C(c2ccccn2)C2(C(=O)O)CN(Cc3ccccn3)CC(C(=O)O)(C2=O)C1c1ccccn1.

What is the InChIKey of 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid?

The InChIKey is NZIUTDFAAQPEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5/c1-2-3-4-5-6-7-8-9-10-17-24-42-31(29-19-12-15-22-39-29)36(34(44)45)26-41(25-28-18-11-14-21-38-28)27-37(33(36)43,35(46)47)32(42)30-20-13-16-23-40-30/h11-16,18-23,31-32H,2-10,17,24-27H2,1H3,(H,44,45)(H,46,47).

What are the key properties of 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid?

3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid has a molecular weight of 641.81 g/mol, XLogP of 6.12, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecyl-9-oxo-2,4-dipyridin-2-yl-7-(pyridin-2-ylmethyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylic acid is sourced from PubChem (CID 67325156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).