methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate

C18H26BrN3O4 — CID 118263638

IUPACmethyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C(O)C1
InChIInChI=1S/C18H26BrN3O4/c1-26-18(25)13-7-11(19)8-20-17(13)22-9-14(23)16(15(24)10-22)21-12-5-3-2-4-6-12/h7-8,12,14-16,21,23-24H,2-6,9-10H2,1H3
InChIKeyIGHZTASPNLKYNR-UHFFFAOYSA-N
MW428.33 g/mol
LogP1.46
Rot. Bonds4

About methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263638) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263638
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C(O)C1
InChIInChI=1S/C18H26BrN3O4/c1-26-18(25)13-7-11(19)8-20-17(13)22-9-14(23)16(15(24)10-22)21-12-5-3-2-4-6-12/h7-8,12,14-16,21,23-24H,2-6,9-10H2,1H3
InChIKeyIGHZTASPNLKYNR-UHFFFAOYSA-N
XLogP1.46
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate 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 methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118263638) is methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C(O)C1.
What is the InChIKey of methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is IGHZTASPNLKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-26-18(25)13-7-11(19)8-20-17(13)22-9-14(23)16(15(24)10-22)21-12-5-3-2-4-6-12/h7-8,12,14-16,21,23-24H,2-6,9-10H2,1H3.
What are the key properties of methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(cyclohexylamino)-3,5-dihydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).