3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide

C21H22N4O3 — CID 43907955

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H22N4O3/c26-19(9-11-25-20(27)17-3-1-2-4-18(17)21(25)28)23-13-15-5-7-16(8-6-15)24-12-10-22-14-24/h1-2,5-8,10,12,14,17-18H,3-4,9,11,13H2,(H,23,26)
InChIKeyRCVYINALNDQECD-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.83
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide (PubChem CID 43907955) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
PubChem CID43907955
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)NCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H22N4O3/c26-19(9-11-25-20(27)17-3-1-2-4-18(17)21(25)28)23-13-15-5-7-16(8-6-15)24-12-10-22-14-24/h1-2,5-8,10,12,14,17-18H,3-4,9,11,13H2,(H,23,26)
InChIKeyRCVYINALNDQECD-UHFFFAOYSA-N
XLogP1.83
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 47081627
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31642687
N-[(4-imidazol-1-ylphenyl)methyl]-5-methoxypentanamide
CID 86872246
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 97012048
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
N-[(4-imidazol-1-ylphenyl)methyl]-2-pyridin-3-ylacetamide
CID 53159084
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-imidazol-1-ylphenyl)propanamide
CID 37193063
3-[(4-imidazol-1-ylphenyl)methylcarbamoylamino]-N-propylpropanamide
CID 86850589
N-[(4-imidazol-1-ylphenyl)methyl]-6-(4-methylphenyl)-6-oxohexanamide
CID 166212139
2-(2-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 50847572
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9440861
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
CID 51510547

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide (CID 43907955) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide is O=C(CCN1C(=O)C2CC=CCC2C1=O)NCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
The InChIKey is RCVYINALNDQECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(9-11-25-20(27)17-3-1-2-4-18(17)21(25)28)23-13-15-5-7-16(8-6-15)24-12-10-22-14-24/h1-2,5-8,10,12,14,17-18H,3-4,9,11,13H2,(H,23,26).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide has a molecular weight of 378.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(4-imidazol-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 43907955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).