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

C29H41N6O2- — CID 163816158

IUPAC4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate
SMILESCCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc([O-])cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=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
InChIKeyNRNBRFRYMPSZCH-UHFFFAOYSA-M
MW505.69 g/mol
LogP5.17
Rot. Bonds13

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 Name4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate
PubChem CID163816158
Molecular FormulaC29H41N6O2-
Molecular Weight505.69 g/mol
Exact Mass505.33
IUPAC Name4-[[6-(dibutylcarbamoyl)-1-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenolate
SMILESCCCCN(CCCC)C(=O)c1cnc2nc(Nc3ccc([O-])cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=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
InChIKeyNRNBRFRYMPSZCH-UHFFFAOYSA-M
XLogP5.17
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).