methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

C18H26ClN3O3 — CID 118263623

IUPACmethyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIInChI=1S/C18H26ClN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3
InChIKeyXBGQPUUPXLCNDB-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.38
Rot. Bonds4

About methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263623) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263623
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Namemethyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)C(O)C1
InChIInChI=1S/C18H26ClN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3
InChIKeyXBGQPUUPXLCNDB-UHFFFAOYSA-N
XLogP2.38
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate (CID 118263623) is methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)C(O)C1.
What is the InChIKey of methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is XBGQPUUPXLCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-25-18(24)14-9-12(19)10-20-17(14)22-8-7-15(16(23)11-22)21-13-5-3-2-4-6-13/h9-10,13,15-16,21,23H,2-8,11H2,1H3.
What are the key properties of methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).