3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide

C26H28N6O2 — CID 118463530

IUPAC3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(N3CCCC(O)C3)nc2c1
InChIInChI=1S/C26H28N6O2/c33-21-8-4-14-32(17-21)25-24(19-6-2-1-3-7-19)29-22-10-9-20(16-23(22)30-25)26(34)28-11-5-13-31-15-12-27-18-31/h1-3,6-7,9-10,12,15-16,18,21,33H,4-5,8,11,13-14,17H2,(H,28,34)
InChIKeyXTTUHEMLYQJLFF-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.27
Rot. Bonds7

About 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide

3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide (PubChem CID 118463530) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
PubChem CID118463530
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(N3CCCC(O)C3)nc2c1
InChIInChI=1S/C26H28N6O2/c33-21-8-4-14-32(17-21)25-24(19-6-2-1-3-7-19)29-22-10-9-20(16-23(22)30-25)26(34)28-11-5-13-31-15-12-27-18-31/h1-3,6-7,9-10,12,15-16,18,21,33H,4-5,8,11,13-14,17H2,(H,28,34)
InChIKeyXTTUHEMLYQJLFF-UHFFFAOYSA-N
XLogP3.27
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide (CID 118463530) is 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(N3CCCC(O)C3)nc2c1.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?
The InChIKey is XTTUHEMLYQJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c33-21-8-4-14-32(17-21)25-24(19-6-2-1-3-7-19)29-22-10-9-20(16-23(22)30-25)26(34)28-11-5-13-31-15-12-27-18-31/h1-3,6-7,9-10,12,15-16,18,21,33H,4-5,8,11,13-14,17H2,(H,28,34).
What are the key properties of 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?
3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).