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

C17H24BrN3O4 — CID 118263636

IUPACmethyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)C(O)C1
InChIInChI=1S/C17H24BrN3O4/c1-24-17(23)13-8-11(18)9-19-16(13)21-5-2-14(15(22)10-21)20-12-3-6-25-7-4-12/h8-9,12,14-15,20,22H,2-7,10H2,1H3
InChIKeyNLJHMTRNWRGHFA-UHFFFAOYSA-N
MW414.30 g/mol
LogP1.34
Rot. Bonds4

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

methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263636) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263636
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Namemethyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)C(O)C1
InChIInChI=1S/C17H24BrN3O4/c1-24-17(23)13-8-11(18)9-19-16(13)21-5-2-14(15(22)10-21)20-12-3-6-25-7-4-12/h8-9,12,14-15,20,22H,2-7,10H2,1H3
InChIKeyNLJHMTRNWRGHFA-UHFFFAOYSA-N
XLogP1.34
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate (CID 118263636) is methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(NC2CCOCC2)C(O)C1.
What is the InChIKey of methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is NLJHMTRNWRGHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-24-17(23)13-8-11(18)9-19-16(13)21-5-2-14(15(22)10-21)20-12-3-6-25-7-4-12/h8-9,12,14-15,20,22H,2-7,10H2,1H3.
What are the key properties of methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[3-hydroxy-4-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 1.34, 4 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-(oxan-4-ylamino)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).