methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate

C19H28BrN3O4 — CID 118263634

IUPACmethyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2OC)C(O)C1
InChIInChI=1S/C19H28BrN3O4/c1-26-17-6-4-3-5-15(17)22-14-7-8-23(11-16(14)24)18-13(19(25)27-2)9-12(20)10-21-18/h9-10,14-17,22,24H,3-8,11H2,1-2H3
InChIKeyFVOAJIDIFXEKSF-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.12
Rot. Bonds5

About methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263634) has the molecular formula C19H28BrN3O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263634
Molecular FormulaC19H28BrN3O4
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC Namemethyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2OC)C(O)C1
InChIInChI=1S/C19H28BrN3O4/c1-26-17-6-4-3-5-15(17)22-14-7-8-23(11-16(14)24)18-13(19(25)27-2)9-12(20)10-21-18/h9-10,14-17,22,24H,3-8,11H2,1-2H3
InChIKeyFVOAJIDIFXEKSF-UHFFFAOYSA-N
XLogP2.12
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate (CID 118263634) is methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2OC)C(O)C1.
What is the InChIKey of methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is FVOAJIDIFXEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O4/c1-26-17-6-4-3-5-15(17)22-14-7-8-23(11-16(14)24)18-13(19(25)27-2)9-12(20)10-21-18/h9-10,14-17,22,24H,3-8,11H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[3-hydroxy-4-[(2-methoxycyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).