2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide

C21H25N3O4 — CID 2681212

IUPAC2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H25N3O4/c25-18(11-12-24-20(27)14-5-1-2-6-15(14)21(24)28)23-17-8-4-3-7-16(17)19(26)22-13-9-10-13/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,22,26)(H,23,25)/t14-,15-/m0/s1
InChIKeyIFNWDFUCDYETAV-GJZGRUSLSA-N
MW383.45 g/mol
LogP2.08
Rot. Bonds6

About 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide

2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide (PubChem CID 2681212) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
PubChem CID2681212
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H25N3O4/c25-18(11-12-24-20(27)14-5-1-2-6-15(14)21(24)28)23-17-8-4-3-7-16(17)19(26)22-13-9-10-13/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,22,26)(H,23,25)/t14-,15-/m0/s1
InChIKeyIFNWDFUCDYETAV-GJZGRUSLSA-N
XLogP2.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
2-[3-(azocan-1-yl)propanoylamino]-N-cyclopropylbenzamide
CID 24588779
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279
N-cyclopropyl-2-[3-(propan-2-ylamino)propanoylamino]benzamide
CID 60854322
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
2-[[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 18144272
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 27926933
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide (CID 2681212) is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
The InChIKey is IFNWDFUCDYETAV-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-18(11-12-24-20(27)14-5-1-2-6-15(14)21(24)28)23-17-8-4-3-7-16(17)19(26)22-13-9-10-13/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,22,26)(H,23,25)/t14-,15-/m0/s1.
What are the key properties of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide?
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide is sourced from PubChem (CID 2681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).