2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C16H17N3O5 — CID 27941827

IUPAC2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O5/c20-14(9-19-15(21)11-2-1-5-18(11)16(19)22)17-10-3-4-12-13(8-10)24-7-6-23-12/h3-4,8,11H,1-2,5-7,9H2,(H,17,20)/t11-/m0/s1
InChIKeyRUEULNRILDBYQF-NSHDSACASA-N
MW331.33 g/mol
LogP0.82
Rot. Bonds3

About 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 27941827) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID27941827
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCN2C1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O5/c20-14(9-19-15(21)11-2-1-5-18(11)16(19)22)17-10-3-4-12-13(8-10)24-7-6-23-12/h3-4,8,11H,1-2,5-7,9H2,(H,17,20)/t11-/m0/s1
InChIKeyRUEULNRILDBYQF-NSHDSACASA-N
XLogP0.82
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 16676117
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
methyl 4-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]benzoate
CID 24534137
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 24534120
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98406828
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756656
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2498407
5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029938

Frequently Asked Questions

What is the IUPAC name of 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 27941827) is 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CN1C(=O)[C@@H]2CCCN2C1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is RUEULNRILDBYQF-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O5/c20-14(9-19-15(21)11-2-1-5-18(11)16(19)22)17-10-3-4-12-13(8-10)24-7-6-23-12/h3-4,8,11H,1-2,5-7,9H2,(H,17,20)/t11-/m0/s1.
What are the key properties of 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 331.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 27941827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).