3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester

C20H20N2O6 — CID 10452587

IUPACmethyl 3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC1=C(C=C(C=C1)C(CC(=O)OC)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC
InChIInChI=1S/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3
InChIKeyUHHZKWNCNDFRNB-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.10
Rot. Bonds7

About 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester

3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester (PubChem CID 10452587) has the molecular formula C20H20N2O6 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester
PubChem CID10452587
Molecular FormulaC20H20N2O6
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Namemethyl 3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC1=C(C=C(C=C1)C(CC(=O)OC)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC
InChIInChI=1S/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3
InChIKeyUHHZKWNCNDFRNB-UHFFFAOYSA-N
XLogP2.10
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity612

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Apremilast
CID 11561674
Cdc-801
CID 9844338
(R)-2-(3,4-dimethoxybenzyl)-4-(4-(1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 23627612
2-[2-(4-Aminophenyl)ethyl]-4,5-bispentyloxy-2,3-dihydroisoindol-1-one
CID 19363234
Methyl 3-(5-amino-1,3-dioxoisoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 461666
Apremilast, (+-)-
CID 10151715
N-(3-(6,7-dimethoxy-1-oxoisoindolin-2-yl)phenyl)acetamide
CID 681912
6,7-Dimethoxy-2-(3-methylphenyl)-2,3-dihydro-1h-isoindol-1-one
CID 752122
Methyl 3-phthalimido-3-(3-ethoxy-4-methoxyphenyl)propionate
CID 9821373
1H-Isoindole-1,3(2H)-dione, 4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-
CID 9844913
(R)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide
CID 9912092
2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-dimethylaminoisoindoline-1,3-dione
CID 9955212

Frequently Asked Questions

What is the IUPAC name of 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester?
The IUPAC name of 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester (CID 10452587) is methyl 3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester?
The canonical SMILES for 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester is COC1=C(C=C(C=C1)C(CC(=O)OC)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC.
What is the InChIKey of 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester?
The InChIKey is UHHZKWNCNDFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3.
What are the key properties of 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester?
3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester has a molecular weight of 384.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester is sourced from PubChem (CID 10452587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).