3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid

C26H28N4O3 — CID 140752283

IUPAC3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)O)cc32)cc1
InChIInChI=1S/C26H28N4O3/c1-17-19(7-12-24(32)33)15-22-26(28-17)25(23(31)16-29-13-5-4-6-14-29)18(2)30(22)21-10-8-20(27-3)9-11-21/h8-11,15H,4-7,12-14,16H2,1-2H3,(H,32,33)
InChIKeyQZSUXUIQLQOJBF-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.88
Rot. Bonds7

About 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid

3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid (PubChem CID 140752283) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
PubChem CID140752283
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)O)cc32)cc1
InChIInChI=1S/C26H28N4O3/c1-17-19(7-12-24(32)33)15-22-26(28-17)25(23(31)16-29-13-5-4-6-14-29)18(2)30(22)21-10-8-20(27-3)9-11-21/h8-11,15H,4-7,12-14,16H2,1-2H3,(H,32,33)
InChIKeyQZSUXUIQLQOJBF-UHFFFAOYSA-N
XLogP4.88
TPSA79.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic 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 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The IUPAC name of 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid (CID 140752283) is 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)O)cc32)cc1.
What is the InChIKey of 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
The InChIKey is QZSUXUIQLQOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17-19(7-12-24(32)33)15-22-26(28-17)25(23(31)16-29-13-5-4-6-14-29)18(2)30(22)21-10-8-20(27-3)9-11-21/h8-11,15H,4-7,12-14,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid?
3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid has a molecular weight of 444.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 140752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).