(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide

C23H21N3O3 — CID 11846431

IUPAC(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O3/c1-3-14(2)20(26-22(28)16-10-4-5-11-17(16)23(26)29)21(27)25-18-12-6-8-15-9-7-13-24-19(15)18/h4-14,20H,3H2,1-2H3,(H,25,27)/t14-,20-/m0/s1
InChIKeyCVABVYURORRDRZ-XOBRGWDASA-N
MW387.44 g/mol
LogP3.88
Rot. Bonds5

About (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide

(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide (PubChem CID 11846431) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
PubChem CID11846431
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O3/c1-3-14(2)20(26-22(28)16-10-4-5-11-17(16)23(26)29)21(27)25-18-12-6-8-15-9-7-13-24-19(15)18/h4-14,20H,3H2,1-2H3,(H,25,27)/t14-,20-/m0/s1
InChIKeyCVABVYURORRDRZ-XOBRGWDASA-N
XLogP3.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 102253774
(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
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
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
N-[4-(diethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19167687
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide?
The IUPAC name of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide (CID 11846431) is (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide.
What is the SMILES notation for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide?
The canonical SMILES for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide is CC[C@H](C)[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide?
The InChIKey is CVABVYURORRDRZ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H21N3O3/c1-3-14(2)20(26-22(28)16-10-4-5-11-17(16)23(26)29)21(27)25-18-12-6-8-15-9-7-13-24-19(15)18/h4-14,20H,3H2,1-2H3,(H,25,27)/t14-,20-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide?
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide has a molecular weight of 387.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide is sourced from PubChem (CID 11846431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).