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

C20H28BrN3O4 — CID 73295690

IUPACmethyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(C(=O)OC)C1
InChIInChI=1S/C20H28BrN3O4/c1-27-19(25)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)20(26)28-2)23-14-6-4-3-5-7-14/h10-11,14,16-17,23H,3-9,12H2,1-2H3
InChIKeyZKCPSGKBRIBROO-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.92
Rot. Bonds5

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

methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 73295690) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate
PubChem CID73295690
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Namemethyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(C(=O)OC)C1
InChIInChI=1S/C20H28BrN3O4/c1-27-19(25)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)20(26)28-2)23-14-6-4-3-5-7-14/h10-11,14,16-17,23H,3-9,12H2,1-2H3
InChIKeyZKCPSGKBRIBROO-UHFFFAOYSA-N
XLogP2.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate (CID 73295690) is methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(C(=O)OC)C1.
What is the InChIKey of methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZKCPSGKBRIBROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-27-19(25)15-10-13(21)11-22-18(15)24-9-8-17(16(12-24)20(26)28-2)23-14-6-4-3-5-7-14/h10-11,14,16-17,23H,3-9,12H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(cyclohexylamino)-3-methoxycarbonylpiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 73295690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).