tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate

C25H23N3O5 — CID 15670869

IUPACtert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cccc2cccnc12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)33-21(30)15-27(19-12-6-8-16-9-7-13-26-22(16)19)20(29)14-28-23(31)17-10-4-5-11-18(17)24(28)32/h4-13H,14-15H2,1-3H3
InChIKeyBQOPLZBBUXKALD-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate

tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate (PubChem CID 15670869) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
PubChem CID15670869
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Nametert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cccc2cccnc12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)33-21(30)15-27(19-12-6-8-16-9-7-13-26-22(16)19)20(29)14-28-23(31)17-10-4-5-11-18(17)24(28)32/h4-13H,14-15H2,1-3H3
InChIKeyBQOPLZBBUXKALD-UHFFFAOYSA-N
XLogP3.21
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetate
CID 19001995
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
CID 19001926
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methoxyanilino)acetate
CID 19001966
tert-butyl 2-[(2-isocyanatoacetyl)-quinolin-8-ylamino]acetate
CID 15670906
2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 67782373
3-[[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-quinolin-8-ylamino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 15670908
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
CID 138964998
2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetic acid
CID 67782299
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
CID 134509436
2,2,2-trifluoro-N-[2-(N-methylanilino)-2-oxoethyl]-N-quinolin-8-ylacetamide
CID 15670880
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate (CID 15670869) is tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate is CC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1cccc2cccnc12.
What is the InChIKey of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate?
The InChIKey is BQOPLZBBUXKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-25(2,3)33-21(30)15-27(19-12-6-8-16-9-7-13-26-22(16)19)20(29)14-28-23(31)17-10-4-5-11-18(17)24(28)32/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate?
tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate has a molecular weight of 445.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-quinolin-8-ylamino]acetate is sourced from PubChem (CID 15670869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).