2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid

C13H10N4O4 — CID 60998121

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H10N4O4/c18-11-8-2-1-3-15-10(8)12(19)17(11)9(13(20)21)4-7-5-14-6-16-7/h1-3,5-6,9H,4H2,(H,14,16)(H,20,21)
InChIKeyOXPABUODLSCGPN-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.10
Rot. Bonds4

About 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 60998121) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID60998121
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cnc[nH]1)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H10N4O4/c18-11-8-2-1-3-15-10(8)12(19)17(11)9(13(20)21)4-7-5-14-6-16-7/h1-3,5-6,9H,4H2,(H,14,16)(H,20,21)
InChIKeyOXPABUODLSCGPN-UHFFFAOYSA-N
XLogP0.10
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 63266239
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methoxypropanoic acid
CID 81078669
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 3952205
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 6940563
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 3154321
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
3-(1H-imidazol-5-yl)-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107864180
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
CID 4182735
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 79876135
2-(1,3-dioxoisoindol-2-yl)-3-(1H-imidazol-5-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 3311346
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707905

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid (CID 60998121) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is OXPABUODLSCGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-11-8-2-1-3-15-10(8)12(19)17(11)9(13(20)21)4-7-5-14-6-16-7/h1-3,5-6,9H,4H2,(H,14,16)(H,20,21).
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 60998121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).