4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate

C29H41N6O2- — CID 163816158

About 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate

4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate (PubChem CID 163816158) has the molecular formula C29H41N6O2- and a molecular weight of 505.69 g/mol. Its IUPAC name is 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate.

Molecular Properties

• Compound Name: 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate
• PubChem CID: 163816158
• Molecular Formula: C29H41N6O2-
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.33
• IUPAC Name: 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate
• SMILES: CCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc([O-])cc3)n(CCCN3CCCCC3)c2c1
• InChI: InChI=1S/C29H42N6O2/c1-3-5-18-34(19-6-4-2)28(37)23-21-26-27(30-22-23)32-29(31-24-11-13-25(36)14-12-24)35(26)20-10-17-33-15-8-7-9-16-33/h11-14,21-22,36H,3-10,15-20H2,1-2H3,(H,30,31,32)/p-1
• InChIKey: NRNBRFRYMPSZCH-UHFFFAOYSA-M
• XLogP: 5.17
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate?

The IUPAC name of 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate (CID 163816158) is 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate.

What is the SMILES notation for 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate?

The canonical SMILES for 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate is CCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc([O-])cc3)n(CCCN3CCCCC3)c2c1.

What is the InChIKey of 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate?

The InChIKey is NRNBRFRYMPSZCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H42N6O2/c1-3-5-18-34(19-6-4-2)28(37)23-21-26-27(30-22-23)32-29(31-24-11-13-25(36)14-12-24)35(26)20-10-17-33-15-8-7-9-16-33/h11-14,21-22,36H,3-10,15-20H2,1-2H3,(H,30,31,32)/p-1.

What are the key properties of 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate?

4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate has a molecular weight of 505.69 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate is sourced from PubChem (CID 163816158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).