[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate

C24H21N3O5 — CID 102253774

IUPAC[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21N3O5/c1-3-19(32-14(2)28)21(27-23(30)16-10-4-5-11-17(16)24(27)31)22(29)26-18-12-6-8-15-9-7-13-25-20(15)18/h4-13,19,21H,3H2,1-2H3,(H,26,29)/t19-,21-/m0/s1
InChIKeyHXZROCUACJANDS-FPOVZHCZSA-N
MW431.45 g/mol
LogP3.18
Rot. Bonds6

About [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate

[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate (PubChem CID 102253774) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
PubChem CID102253774
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21N3O5/c1-3-19(32-14(2)28)21(27-23(30)16-10-4-5-11-17(16)24(27)31)22(29)26-18-12-6-8-15-9-7-13-25-20(15)18/h4-13,19,21H,3H2,1-2H3,(H,26,29)/t19-,21-/m0/s1
InChIKeyHXZROCUACJANDS-FPOVZHCZSA-N
XLogP3.18
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 135007607
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylbutanamide
CID 134160194
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)butanoyl]-N-quinolin-8-ylcarbamate;(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)-N-quinolin-8-ylbutanamide
CID 165108357
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
2-ethenyl-3-ethyl-N-quinolin-8-ylpentanamide
CID 175955746
1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
CID 23732072
2-ethyl-N-quinolin-8-ylundecanamide
CID 72712401
2-[ethoxy(methoxy)methyl]-3-methyl-N-quinolin-8-ylbutanamide
CID 102340503
dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
CID 10939541

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate (CID 102253774) is [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate is CC[C@H](OC(C)=O)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate?
The InChIKey is HXZROCUACJANDS-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-3-19(32-14(2)28)21(27-23(30)16-10-4-5-11-17(16)24(27)31)22(29)26-18-12-6-8-15-9-7-13-25-20(15)18/h4-13,19,21H,3H2,1-2H3,(H,26,29)/t19-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate?
[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate has a molecular weight of 431.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate is sourced from PubChem (CID 102253774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).