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

C25H31N5O3 — CID 11037722

IUPACethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1
InChIInChI=1S/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3
InChIKeyGPXMHLKBVVKXLO-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.30
Rot. Bonds7

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

ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 11037722) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID11037722
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nameethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1
InChIInChI=1S/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3
InChIKeyGPXMHLKBVVKXLO-UHFFFAOYSA-N
XLogP3.30
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate (CID 11037722) is ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)C(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is GPXMHLKBVVKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-3-33-25(32)21(19-4-6-20(26)7-5-19)14-24(31)29-12-9-18(10-13-29)16-30-17(2)28-22-15-27-11-8-23(22)30/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3.
What are the key properties of ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate?
ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 449.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)-4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 11037722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).