3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide

C21H23N3O4 — CID 26004051

IUPAC3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H23N3O4/c25-18(10-11-24-20(27)16-6-1-2-7-17(16)21(24)28)22-15-5-3-4-13(12-15)19(26)23-14-8-9-14/h1-5,12,14,16-17H,6-11H2,(H,22,25)(H,23,26)/t16-,17+
InChIKeyDSQAOJYRZVOTFV-CALCHBBNSA-N
MW381.43 g/mol
LogP1.86
Rot. Bonds6

About 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide

3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide (PubChem CID 26004051) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
PubChem CID26004051
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H23N3O4/c25-18(10-11-24-20(27)16-6-1-2-7-17(16)21(24)28)22-15-5-3-4-13(12-15)19(26)23-14-8-9-14/h1-5,12,14,16-17H,6-11H2,(H,22,25)(H,23,26)/t16-,17+
InChIKeyDSQAOJYRZVOTFV-CALCHBBNSA-N
XLogP1.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
CID 124726914
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
N-cyclopropyl-3-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 26993725
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
N,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide (CID 26004051) is 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The InChIKey is DSQAOJYRZVOTFV-CALCHBBNSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-18(10-11-24-20(27)16-6-1-2-7-17(16)21(24)28)22-15-5-3-4-13(12-15)19(26)23-14-8-9-14/h1-5,12,14,16-17H,6-11H2,(H,22,25)(H,23,26)/t16-,17+.
What are the key properties of 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide has a molecular weight of 381.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide is sourced from PubChem (CID 26004051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).