methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate

C17H20BrN3O2 — CID 133383309

IUPACmethyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H20BrN3O2/c1-21-7-5-12(6-8-21)19-15-10-16(17(22)23-2)20-14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyFHUSISXLUWBXID-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.29
Rot. Bonds3

About methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate

methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate (PubChem CID 133383309) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
PubChem CID133383309
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Namemethyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C17H20BrN3O2/c1-21-7-5-12(6-8-21)19-15-10-16(17(22)23-2)20-14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
InChIKeyFHUSISXLUWBXID-UHFFFAOYSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
CID 133399159
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
CID 133317795
N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
CID 166382391
methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
CID 165390431

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate (CID 133383309) is methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate is COC(=O)c1cc(NC2CCN(C)CC2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate?
The InChIKey is FHUSISXLUWBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-21-7-5-12(6-8-21)19-15-10-16(17(22)23-2)20-14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate?
methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate is sourced from PubChem (CID 133383309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).