3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine

C31H37N5 — CID 45245330

IUPAC3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine
SMILESc1ccc(CCc2nc3cccnc3n2C2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C31H37N5/c1-3-8-25(9-4-1)13-14-30-33-29-12-7-19-32-31(29)36(30)28-17-22-35(23-18-28)27-15-20-34(21-16-27)24-26-10-5-2-6-11-26/h1-12,19,27-28H,13-18,20-24H2
InChIKeyLZCORHRFKUGWLO-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.52
Rot. Bonds7

About 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine

3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine (PubChem CID 45245330) has the molecular formula C31H37N5 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine
PubChem CID45245330
Molecular FormulaC31H37N5
Molecular Weight479.67 g/mol
Exact Mass479.30
IUPAC Name3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine
SMILESc1ccc(CCc2nc3cccnc3n2C2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C31H37N5/c1-3-8-25(9-4-1)13-14-30-33-29-12-7-19-32-31(29)36(30)28-17-22-35(23-18-28)27-15-20-34(21-16-27)24-26-10-5-2-6-11-26/h1-12,19,27-28H,13-18,20-24H2
InChIKeyLZCORHRFKUGWLO-UHFFFAOYSA-N
XLogP5.52
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine (CID 45245330) is 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine is c1ccc(CCc2nc3cccnc3n2C2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine?
The InChIKey is LZCORHRFKUGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5/c1-3-8-25(9-4-1)13-14-30-33-29-12-7-19-32-31(29)36(30)28-17-22-35(23-18-28)27-15-20-34(21-16-27)24-26-10-5-2-6-11-26/h1-12,19,27-28H,13-18,20-24H2.
What are the key properties of 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine?
3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine has a molecular weight of 479.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]-2-(2-phenylethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 45245330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).