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

C32H36N4O8 — CID 130419116

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)OC(C)(C)C)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H36N4O8/c1-31(2,3)42-29(39)25(44-36-27(37)22-9-7-8-10-23(22)28(36)38)18-41-21-12-13-24-19(15-21)11-14-26(34-24)33-20-16-35(17-20)30(40)43-32(4,5)6/h7-15,20,25H,16-18H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyDYNXSSRENCKDGT-VWLOTQADSA-N
MW604.66 g/mol
LogP4.58
Rot. Bonds8

About 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

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 (PubChem CID 130419116) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130419116
Molecular FormulaC32H36N4O8
Molecular Weight604.66 g/mol
Exact Mass604.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)OC(C)(C)C)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H36N4O8/c1-31(2,3)42-29(39)25(44-36-27(37)22-9-7-8-10-23(22)28(36)38)18-41-21-12-13-24-19(15-21)11-14-26(34-24)33-20-16-35(17-20)30(40)43-32(4,5)6/h7-15,20,25H,16-18H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyDYNXSSRENCKDGT-VWLOTQADSA-N
XLogP4.58
TPSA136.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)OC(C)(C)C)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 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?
The InChIKey is DYNXSSRENCKDGT-VWLOTQADSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-31(2,3)42-29(39)25(44-36-27(37)22-9-7-8-10-23(22)28(36)38)18-41-21-12-13-24-19(15-21)11-14-26(34-24)33-20-16-35(17-20)30(40)43-32(4,5)6/h7-15,20,25H,16-18H2,1-6H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 604.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130419116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).