methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate

C17H24BrN3O2 — CID 73297102

IUPACmethyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H24BrN3O2/c1-23-17(22)15-11-13(18)12-19-16(15)21-9-5-14(6-10-21)20-7-3-2-4-8-20/h11-12,14H,2-10H2,1H3
InChIKeyTZGNONSEVVQPLZ-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.09
Rot. Bonds3

About methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate

methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate (PubChem CID 73297102) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate
PubChem CID73297102
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Namemethyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H24BrN3O2/c1-23-17(22)15-11-13(18)12-19-16(15)21-9-5-14(6-10-21)20-7-3-2-4-8-20/h11-12,14H,2-10H2,1H3
InChIKeyTZGNONSEVVQPLZ-UHFFFAOYSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate (CID 73297102) is methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(N2CCCCC2)CC1.
What is the InChIKey of methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate?
The InChIKey is TZGNONSEVVQPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c1-23-17(22)15-11-13(18)12-19-16(15)21-9-5-14(6-10-21)20-7-3-2-4-8-20/h11-12,14H,2-10H2,1H3.
What are the key properties of methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate?
methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 73297102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).