tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate

C24H34N4O6 — CID 130419132

IUPACtert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2c(NC3CN(C(=O)OC(C)(C)C)C3)nccc2c1)ON
InChIInChI=1S/C24H34N4O6/c1-23(2,3)32-21(29)19(34-25)14-31-17-7-8-18-15(11-17)9-10-26-20(18)27-16-12-28(13-16)22(30)33-24(4,5)6/h7-11,16,19H,12-14,25H2,1-6H3,(H,26,27)/t19-/m0/s1
InChIKeyLNGTZBVKURWURU-IBGZPJMESA-N
MW474.56 g/mol
LogP3.25
Rot. Bonds7

About tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate (PubChem CID 130419132) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
PubChem CID130419132
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2c(NC3CN(C(=O)OC(C)(C)C)C3)nccc2c1)ON
InChIInChI=1S/C24H34N4O6/c1-23(2,3)32-21(29)19(34-25)14-31-17-7-8-18-15(11-17)9-10-26-20(18)27-16-12-28(13-16)22(30)33-24(4,5)6/h7-11,16,19H,12-14,25H2,1-6H3,(H,26,27)/t19-/m0/s1
InChIKeyLNGTZBVKURWURU-IBGZPJMESA-N
XLogP3.25
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
CID 130419116
tert-butyl 3-[[5-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1-methylindazol-2-ium-2-yl]methyl]-3-hydroxyazetidine-1-carboxylate
CID 130407067
tert-butyl 3-[[[7-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-3-yl]amino]methyl]azetidine-1-carboxylate
CID 130407189
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 171599537
3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
CID 130407035
tert-butyl (3R)-3-[(2-bromothieno[3,2-c]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 172532235
3-[[6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-1,3-benzothiazol-2-yl]amino]azetidine-1-carboxylic acid
CID 139454220
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate (CID 130419132) is tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](COc1ccc2c(NC3CN(C(=O)OC(C)(C)C)C3)nccc2c1)ON.
What is the InChIKey of tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate?
The InChIKey is LNGTZBVKURWURU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N4O6/c1-23(2,3)32-21(29)19(34-25)14-31-17-7-8-18-15(11-17)9-10-26-20(18)27-16-12-28(13-16)22(30)33-24(4,5)6/h7-11,16,19H,12-14,25H2,1-6H3,(H,26,27)/t19-/m0/s1.
What are the key properties of tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]isoquinolin-1-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 130419132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).