3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid

C18H16N2O6 — CID 152735280

IUPAC3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2C(=O)c3ccncc3C2=O)cc1OC
InChIInChI=1S/C18H16N2O6/c1-25-14-4-3-10(7-15(14)26-2)13(8-16(21)22)20-17(23)11-5-6-19-9-12(11)18(20)24/h3-7,9,13H,8H2,1-2H3,(H,21,22)
InChIKeyZYLWSTKIYCDKCS-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.91
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid (PubChem CID 152735280) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
PubChem CID152735280
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2C(=O)c3ccncc3C2=O)cc1OC
InChIInChI=1S/C18H16N2O6/c1-25-14-4-3-10(7-15(14)26-2)13(8-16(21)22)20-17(23)11-5-6-19-9-12(11)18(20)24/h3-7,9,13H,8H2,1-2H3,(H,21,22)
InChIKeyZYLWSTKIYCDKCS-UHFFFAOYSA-N
XLogP1.91
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methoxypropanoic acid
CID 81078048
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23030991
2-[1-(4-hydroxyphenyl)ethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 70152925
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
2-[(3-amino-4-methoxyphenyl)methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 63303826
2-[(2S,4S)-1,5-bis(3,4-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxo-1,5-diphenylpentan-2-yl]isoindole-1,3-dione
CID 70363603
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid (CID 152735280) is 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid is COc1ccc(C(CC(=O)O)N2C(=O)c3ccncc3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
The InChIKey is ZYLWSTKIYCDKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-25-14-4-3-10(7-15(14)26-2)13(8-16(21)22)20-17(23)11-5-6-19-9-12(11)18(20)24/h3-7,9,13H,8H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid has a molecular weight of 356.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid is sourced from PubChem (CID 152735280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).