N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

C18H15N3O5 — CID 3239986

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O5/c22-16(20-11-1-2-14-15(9-11)26-8-7-25-14)4-6-21-17(23)12-3-5-19-10-13(12)18(21)24/h1-3,5,9-10H,4,6-8H2,(H,20,22)
InChIKeyZAOFUXGPNGTBOF-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.48
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (PubChem CID 3239986) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
PubChem CID3239986
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O5/c22-16(20-11-1-2-14-15(9-11)26-8-7-25-14)4-6-21-17(23)12-3-5-19-10-13(12)18(21)24/h1-3,5,9-10H,4,6-8H2,(H,20,22)
InChIKeyZAOFUXGPNGTBOF-UHFFFAOYSA-N
XLogP1.48
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (CID 3239986) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is O=C(CCN1C(=O)c2ccncc2C1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The InChIKey is ZAOFUXGPNGTBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-16(20-11-1-2-14-15(9-11)26-8-7-25-14)4-6-21-17(23)12-3-5-19-10-13(12)18(21)24/h1-3,5,9-10H,4,6-8H2,(H,20,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide has a molecular weight of 353.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is sourced from PubChem (CID 3239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).