2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

C25H28N4O4 — CID 140752263

IUPAC2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(OCCOC)cc32)cc1
InChIInChI=1S/C25H28N4O4/c1-17-24(23(31)16-28-10-8-20(30)9-11-28)25-22(14-21(15-27-25)33-13-12-32-3)29(17)19-6-4-18(26-2)5-7-19/h4-7,14-15,20,30H,8-13,16H2,1,3H3
InChIKeyAQBYJJOLOQNWJL-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.55
Rot. Bonds8

About 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 140752263) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
PubChem CID140752263
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(OCCOC)cc32)cc1
InChIInChI=1S/C25H28N4O4/c1-17-24(23(31)16-28-10-8-20(30)9-11-28)25-22(14-21(15-27-25)33-13-12-32-3)29(17)19-6-4-18(26-2)5-7-19/h4-7,14-15,20,30H,8-13,16H2,1,3H3
InChIKeyAQBYJJOLOQNWJL-UHFFFAOYSA-N
XLogP3.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 140752263) is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(OCCOC)cc32)cc1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?
The InChIKey is AQBYJJOLOQNWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17-24(23(31)16-28-10-8-20(30)9-11-28)25-22(14-21(15-27-25)33-13-12-32-3)29(17)19-6-4-18(26-2)5-7-19/h4-7,14-15,20,30H,8-13,16H2,1,3H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?
2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 448.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 140752263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).