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

C19H28BrN3O2 — CID 118263639

IUPACmethyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1C
InChIInChI=1S/C19H28BrN3O2/c1-13-10-16(22-15-6-4-3-5-7-15)8-9-23(13)18-17(19(24)25-2)11-14(20)12-21-18/h11-13,15-16,22H,3-10H2,1-2H3
InChIKeyHSPIWRZNOWJTOF-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.91
Rot. Bonds4

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

methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263639) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263639
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC Namemethyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1C
InChIInChI=1S/C19H28BrN3O2/c1-13-10-16(22-15-6-4-3-5-7-15)8-9-23(13)18-17(19(24)25-2)11-14(20)12-21-18/h11-13,15-16,22H,3-10H2,1-2H3
InChIKeyHSPIWRZNOWJTOF-UHFFFAOYSA-N
XLogP3.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate (CID 118263639) is methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1C.
What is the InChIKey of methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is HSPIWRZNOWJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O2/c1-13-10-16(22-15-6-4-3-5-7-15)8-9-23(13)18-17(19(24)25-2)11-14(20)12-21-18/h11-13,15-16,22H,3-10H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 410.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(cyclohexylamino)-2-methylpiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).