ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate

C20H30BrN3O3 — CID 118263649

IUPACethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C20H30BrN3O3/c1-2-27-20(26)17-10-15(21)11-22-19(17)24-9-8-18(14(12-24)13-25)23-16-6-4-3-5-7-16/h10-11,14,16,18,23,25H,2-9,12-13H2,1H3
InChIKeyIWQUMAAOJJESGY-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263649) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263649
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Nameethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C20H30BrN3O3/c1-2-27-20(26)17-10-15(21)11-22-19(17)24-9-8-18(14(12-24)13-25)23-16-6-4-3-5-7-16/h10-11,14,16,18,23,25H,2-9,12-13H2,1H3
InChIKeyIWQUMAAOJJESGY-UHFFFAOYSA-N
XLogP3.13
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate (CID 118263649) is ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is IWQUMAAOJJESGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-2-27-20(26)17-10-15(21)11-22-19(17)24-9-8-18(14(12-24)13-25)23-16-6-4-3-5-7-16/h10-11,14,16,18,23,25H,2-9,12-13H2,1H3.
What are the key properties of ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).