2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid

C31H39N5O3 — CID 86269300

IUPAC2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C31H39N5O3/c1-4-31(5-2,30(37)38)20-29-32-27-14-13-26(39-22-24-15-18-34(3)33-24)19-28(27)36(29)21-23-9-11-25(12-10-23)35-16-7-6-8-17-35/h9-15,18-19H,4-8,16-17,20-22H2,1-3H3,(H,37,38)
InChIKeyIOPFXKJOUZQLHP-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.82
Rot. Bonds11

About 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid

2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid (PubChem CID 86269300) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid
PubChem CID86269300
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C31H39N5O3/c1-4-31(5-2,30(37)38)20-29-32-27-14-13-26(39-22-24-15-18-34(3)33-24)19-28(27)36(29)21-23-9-11-25(12-10-23)35-16-7-6-8-17-35/h9-15,18-19H,4-8,16-17,20-22H2,1-3H3,(H,37,38)
InChIKeyIOPFXKJOUZQLHP-UHFFFAOYSA-N
XLogP5.82
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid 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 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid (CID 86269300) is 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid is CCC(CC)(Cc1nc2ccc(OCc3ccn(C)n3)cc2n1Cc1ccc(N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid?
The InChIKey is IOPFXKJOUZQLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-4-31(5-2,30(37)38)20-29-32-27-14-13-26(39-22-24-15-18-34(3)33-24)19-28(27)36(29)21-23-9-11-25(12-10-23)35-16-7-6-8-17-35/h9-15,18-19H,4-8,16-17,20-22H2,1-3H3,(H,37,38).
What are the key properties of 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid?
2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid has a molecular weight of 529.69 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[6-[(1-methylpyrazol-3-yl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]methyl]butanoic acid is sourced from PubChem (CID 86269300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).