N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane

C31H44N6O — CID 158002337

IUPACN,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane
SMILESC.CCCCN(CCCC)C(=O)c1ccc2nc(-c3cccc(C#N)c3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H40N6O.CH4/c1-3-5-19-35(20-6-4-2)30(37)27-15-14-26-29(33-27)36(21-11-18-34-16-8-7-9-17-34)28(32-26)25-13-10-12-24(22-25)23-31;/h10,12-15,22H,3-9,11,16-21H2,1-2H3;1H4
InChIKeyFDWPDHCCBPGLRI-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.52
Rot. Bonds12

About N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane

N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane (PubChem CID 158002337) has the molecular formula C31H44N6O and a molecular weight of 516.73 g/mol. Its IUPAC name is N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane.

Molecular Properties

Compound NameN,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane
PubChem CID158002337
Molecular FormulaC31H44N6O
Molecular Weight516.73 g/mol
Exact Mass516.36
IUPAC NameN,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane
SMILESC.CCCCN(CCCC)C(=O)c1ccc2nc(-c3cccc(C#N)c3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H40N6O.CH4/c1-3-5-19-35(20-6-4-2)30(37)27-15-14-26-29(33-27)36(21-11-18-34-16-8-7-9-17-34)28(32-26)25-13-10-12-24(22-25)23-31;/h10,12-15,22H,3-9,11,16-21H2,1-2H3;1H4
InChIKeyFDWPDHCCBPGLRI-UHFFFAOYSA-N
XLogP6.52
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane?
The IUPAC name of N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane (CID 158002337) is N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane.
What is the SMILES notation for N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane?
The canonical SMILES for N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane is C.CCCCN(CCCC)C(=O)c1ccc2nc(-c3cccc(C#N)c3)n(CCCN3CCCCC3)c2n1.
What is the InChIKey of N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane?
The InChIKey is FDWPDHCCBPGLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O.CH4/c1-3-5-19-35(20-6-4-2)30(37)27-15-14-26-29(33-27)36(21-11-18-34-16-8-7-9-17-34)28(32-26)25-13-10-12-24(22-25)23-31;/h10,12-15,22H,3-9,11,16-21H2,1-2H3;1H4.
What are the key properties of N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane?
N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane has a molecular weight of 516.73 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-(3-cyanophenyl)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide;methane is sourced from PubChem (CID 158002337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).