methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate

C16H17BrN2O4 — CID 133399159

IUPACmethyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCC2(CO)COC2)c2cc(Br)ccc2n1
InChIInChI=1S/C16H17BrN2O4/c1-22-15(21)14-5-13(18-6-16(7-20)8-23-9-16)11-4-10(17)2-3-12(11)19-14/h2-5,20H,6-9H2,1H3,(H,18,19)
InChIKeyUNNGBFTZTHSFQN-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.20
Rot. Bonds5

About methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate

methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate (PubChem CID 133399159) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
PubChem CID133399159
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Namemethyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCC2(CO)COC2)c2cc(Br)ccc2n1
InChIInChI=1S/C16H17BrN2O4/c1-22-15(21)14-5-13(18-6-16(7-20)8-23-9-16)11-4-10(17)2-3-12(11)19-14/h2-5,20H,6-9H2,1H3,(H,18,19)
InChIKeyUNNGBFTZTHSFQN-UHFFFAOYSA-N
XLogP2.20
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
CID 166382391
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-[2-hydroxyethyl(methyl)amino]quinoline-2-carboxylate
CID 133381470
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-(1,4-dioxan-2-yl)quinoline-2-carboxylate
CID 165390431
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 6-bromo-4-[(2-phenyloxan-4-yl)amino]quinoline-2-carboxylate
CID 133474199
[3-[(2-methoxy-4,5-dimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248783
5-bromo-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]pyridine-2-carboxamide
CID 136516861

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate (CID 133399159) is methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate is COC(=O)c1cc(NCC2(CO)COC2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate?
The InChIKey is UNNGBFTZTHSFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-22-15(21)14-5-13(18-6-16(7-20)8-23-9-16)11-4-10(17)2-3-12(11)19-14/h2-5,20H,6-9H2,1H3,(H,18,19).
What are the key properties of methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate?
methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 133399159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).