tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

C25H22ClN3O5 — CID 15670873

IUPACtert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c2ccncc12
InChIInChI=1S/C25H22ClN3O5/c1-25(2,3)34-22(31)14-28(20-9-8-19(26)15-10-11-27-12-18(15)20)21(30)13-29-23(32)16-6-4-5-7-17(16)24(29)33/h4-12H,13-14H2,1-3H3
InChIKeyVPUMHGNKMKPEKS-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (PubChem CID 15670873) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
PubChem CID15670873
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Nametert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c2ccncc12
InChIInChI=1S/C25H22ClN3O5/c1-25(2,3)34-22(31)14-28(20-9-8-19(26)15-10-11-27-12-18(15)20)21(30)13-29-23(32)16-6-4-5-7-17(16)24(29)33/h4-12H,13-14H2,1-3H3
InChIKeyVPUMHGNKMKPEKS-UHFFFAOYSA-N
XLogP3.86
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate with MolForge

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Related Compounds

Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
CID 15670869
N-(5-chloroisoquinolin-8-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 15670872
Tert-butyl 2-[(2-aminoacetyl)-(5-chloroisoquinolin-8-yl)amino]acetate
CID 15670874
Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-4-ylamino]acetate
CID 15670891
2-(1-Chloroisoquinolin-5-yl)isoindole-1,3-dione
CID 59095951
tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
CID 59473732
2-[1-(8-Chloro-2-phenylisoquinolin-2-ium-3-yl)ethyl]isoindole-1,3-dione
CID 124026512
tert-butyl 2-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
CID 140553161
Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-5-ylamino]acetate
CID 154129268
Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-7-ylamino]acetate
CID 154132829
Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-5-ylamino]acetate
CID 154143535
Tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-isoquinolin-8-ylamino]acetate
CID 154148135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (CID 15670873) is tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c2ccncc12.
What is the InChIKey of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The InChIKey is VPUMHGNKMKPEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-25(2,3)34-22(31)14-28(20-9-8-19(26)15-10-11-27-12-18(15)20)21(30)13-29-23(32)16-6-4-5-7-17(16)24(29)33/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate has a molecular weight of 479.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloroisoquinolin-8-yl)-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 15670873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).