5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde

C17H24BrN3O2 — CID 73296029

IUPAC5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C17H24BrN3O2/c18-13-8-12(11-22)17(19-9-13)21-7-6-15(16(23)10-21)20-14-4-2-1-3-5-14/h8-9,11,14-16,20,23H,1-7,10H2/t15-,16-/m1/s1
InChIKeyFIGZEEAOVJMGHF-HZPDHXFCSA-N
MW382.30 g/mol
LogP2.52
Rot. Bonds4

About 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde

5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 73296029) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
PubChem CID73296029
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C17H24BrN3O2/c18-13-8-12(11-22)17(19-9-13)21-7-6-15(16(23)10-21)20-14-4-2-1-3-5-14/h8-9,11,14-16,20,23H,1-7,10H2/t15-,16-/m1/s1
InChIKeyFIGZEEAOVJMGHF-HZPDHXFCSA-N
XLogP2.52
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde 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 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde (CID 73296029) is 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde is O=Cc1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is FIGZEEAOVJMGHF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c18-13-8-12(11-22)17(19-9-13)21-7-6-15(16(23)10-21)20-14-4-2-1-3-5-14/h8-9,11,14-16,20,23H,1-7,10H2/t15-,16-/m1/s1.
What are the key properties of 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 382.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 73296029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).