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

C17H25BrN4O2 — CID 118263609

IUPACmethyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C17H25BrN4O2/c1-20-7-9-21(10-8-20)14-3-5-22(6-4-14)16-15(17(23)24-2)11-13(18)12-19-16/h11-12,14H,3-10H2,1-2H3
InChIKeyOSFSPQKIKYORFC-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.85
Rot. Bonds3

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

methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 118263609) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID118263609
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Namemethyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C17H25BrN4O2/c1-20-7-9-21(10-8-20)14-3-5-22(6-4-14)16-15(17(23)24-2)11-13(18)12-19-16/h11-12,14H,3-10H2,1-2H3
InChIKeyOSFSPQKIKYORFC-UHFFFAOYSA-N
XLogP1.85
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate (CID 118263609) is methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is OSFSPQKIKYORFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-20-7-9-21(10-8-20)14-3-5-22(6-4-14)16-15(17(23)24-2)11-13(18)12-19-16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 397.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118263609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).