(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

C28H30N2O5 — CID 92691209

IUPAC(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)Nc2ccc(C)c(C)c2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N2O5/c1-17-10-11-21(12-18(17)2)29-26(31)15-23(30-16-19-8-6-7-9-22(19)28(30)32)20-13-24(33-3)27(35-5)25(14-20)34-4/h6-14,23H,15-16H2,1-5H3,(H,29,31)/t23-/m1/s1
InChIKeyQXRNAGSRVWUARM-HSZRJFAPSA-N
MW474.56 g/mol
LogP5.06
Rot. Bonds8

About (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide

(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 92691209) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID92691209
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc([C@@H](CC(=O)Nc2ccc(C)c(C)c2)N2Cc3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N2O5/c1-17-10-11-21(12-18(17)2)29-26(31)15-23(30-16-19-8-6-7-9-22(19)28(30)32)20-13-24(33-3)27(35-5)25(14-20)34-4/h6-14,23H,15-16H2,1-5H3,(H,29,31)/t23-/m1/s1
InChIKeyQXRNAGSRVWUARM-HSZRJFAPSA-N
XLogP5.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
(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-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
N-[(3-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46278277
(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691128
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 45106629
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 92691209) is (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc([C@@H](CC(=O)Nc2ccc(C)c(C)c2)N2Cc3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is QXRNAGSRVWUARM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-17-10-11-21(12-18(17)2)29-26(31)15-23(30-16-19-8-6-7-9-22(19)28(30)32)20-13-24(33-3)27(35-5)25(14-20)34-4/h6-14,23H,15-16H2,1-5H3,(H,29,31)/t23-/m1/s1.
What are the key properties of (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide?
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 474.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 92691209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).