(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C24H21N3O4 — CID 92691290

IUPAC(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C24H21N3O4/c1-16-9-11-17(12-10-16)22(26-15-18-5-2-3-8-21(18)24(26)29)14-23(28)25-19-6-4-7-20(13-19)27(30)31/h2-13,22H,14-15H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyBQCYWPFTOHGYBQ-QFIPXVFZSA-N
MW415.45 g/mol
LogP4.63
Rot. Bonds6

About (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92691290) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92691290
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C24H21N3O4/c1-16-9-11-17(12-10-16)22(26-15-18-5-2-3-8-21(18)24(26)29)14-23(28)25-19-6-4-7-20(13-19)27(30)31/h2-13,22H,14-15H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyBQCYWPFTOHGYBQ-QFIPXVFZSA-N
XLogP4.63
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-methoxyphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690848
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
(3R)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691185
N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278256
(3S)-3-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723099
N-(3-chloro-2-methylphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278332
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691321
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
N-(2-ethoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278356
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92691290) is (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is Cc1ccc([C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is BQCYWPFTOHGYBQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16-9-11-17(12-10-16)22(26-15-18-5-2-3-8-21(18)24(26)29)14-23(28)25-19-6-4-7-20(13-19)27(30)31/h2-13,22H,14-15H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 415.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92691290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).