ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate

C25H30N4O3 — CID 10836594

IUPACethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-3-32-25(31)21(20-7-5-4-6-8-20)15-24(30)28-13-10-19(11-14-28)17-29-18(2)27-22-16-26-12-9-23(22)29/h4-9,12,16,19,21H,3,10-11,13-15,17H2,1-2H3
InChIKeyAJRFIQMOWYLDTE-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate

ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate (PubChem CID 10836594) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate
PubChem CID10836594
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nameethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-3-32-25(31)21(20-7-5-4-6-8-20)15-24(30)28-13-10-19(11-14-28)17-29-18(2)27-22-16-26-12-9-23(22)29/h4-9,12,16,19,21H,3,10-11,13-15,17H2,1-2H3
InChIKeyAJRFIQMOWYLDTE-UHFFFAOYSA-N
XLogP3.72
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate?
The IUPAC name of ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate (CID 10836594) is ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate?
The canonical SMILES for ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate is CCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1.
What is the InChIKey of ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate?
The InChIKey is AJRFIQMOWYLDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-32-25(31)21(20-7-5-4-6-8-20)15-24(30)28-13-10-19(11-14-28)17-29-18(2)27-22-16-26-12-9-23(22)29/h4-9,12,16,19,21H,3,10-11,13-15,17H2,1-2H3.
What are the key properties of ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate?
ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate has a molecular weight of 434.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate is sourced from PubChem (CID 10836594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).