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

C18H15N3O5 — CID 28935072

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C18H15N3O5/c1-10(21-17(23)12-4-5-19-9-13(12)18(21)24)16(22)20-11-2-3-14-15(8-11)26-7-6-25-14/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyITVVNFAOZACAKE-JTQLQIEISA-N
MW353.33 g/mol
LogP1.48
Rot. Bonds3

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

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (PubChem CID 28935072) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
PubChem CID28935072
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C18H15N3O5/c1-10(21-17(23)12-4-5-19-9-13(12)18(21)24)16(22)20-11-2-3-14-15(8-11)26-7-6-25-14/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyITVVNFAOZACAKE-JTQLQIEISA-N
XLogP1.48
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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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Related Compounds

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CID 8926434
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788945
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CID 2303089
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CID 60607932
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CID 22514919
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide (CID 28935072) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
The InChIKey is ITVVNFAOZACAKE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15N3O5/c1-10(21-17(23)12-4-5-19-9-13(12)18(21)24)16(22)20-11-2-3-14-15(8-11)26-7-6-25-14/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide has a molecular weight of 353.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide is sourced from PubChem (CID 28935072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).