(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide

C27H28N2O4 — CID 92691059

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCc2ccccc2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-13-12-20(16-25(24)33-2)23(29-18-21-10-6-7-11-22(21)27(29)31)17-26(30)28-15-14-19-8-4-3-5-9-19/h3-13,16,23H,14-15,17-18H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeySOYRVDHCMXZAOG-HSZRJFAPSA-N
MW444.53 g/mol
LogP4.15
Rot. Bonds9

About (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide

(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide (PubChem CID 92691059) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
PubChem CID92691059
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
SMILESCOc1ccc([C@@H](CC(=O)NCCc2ccccc2)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-13-12-20(16-25(24)33-2)23(29-18-21-10-6-7-11-22(21)27(29)31)17-26(30)28-15-14-19-8-4-3-5-9-19/h3-13,16,23H,14-15,17-18H2,1-2H3,(H,28,30)/t23-/m1/s1
InChIKeySOYRVDHCMXZAOG-HSZRJFAPSA-N
XLogP4.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
ethyl 2-[[(3R)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
CID 92723066
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 46278131
(3R)-N-(3-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691045
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide (CID 92691059) is (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide is COc1ccc([C@@H](CC(=O)NCCc2ccccc2)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is SOYRVDHCMXZAOG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-24-13-12-20(16-25(24)33-2)23(29-18-21-10-6-7-11-22(21)27(29)31)17-26(30)28-15-14-19-8-4-3-5-9-19/h3-13,16,23H,14-15,17-18H2,1-2H3,(H,28,30)/t23-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide?
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 444.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 92691059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).