3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide

C20H21N3O3 — CID 8763248

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc2cnccc12
InChIInChI=1S/C20H21N3O3/c24-18(22-17-7-3-4-13-12-21-10-8-14(13)17)9-11-23-19(25)15-5-1-2-6-16(15)20(23)26/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11H2,(H,22,24)/t15-,16+
InChIKeyAIKMDLPTJQKWFF-IYBDPMFKSA-N
MW351.41 g/mol
LogP2.74
Rot. Bonds4

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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide (PubChem CID 8763248) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
PubChem CID8763248
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc2cnccc12
InChIInChI=1S/C20H21N3O3/c24-18(22-17-7-3-4-13-12-21-10-8-14(13)17)9-11-23-19(25)15-5-1-2-6-16(15)20(23)26/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11H2,(H,22,24)/t15-,16+
InChIKeyAIKMDLPTJQKWFF-IYBDPMFKSA-N
XLogP2.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635407
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methylbenzoate
CID 51472089
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
CID 42907943
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide (CID 8763248) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc2cnccc12.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide?
The InChIKey is AIKMDLPTJQKWFF-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-18(22-17-7-3-4-13-12-21-10-8-14(13)17)9-11-23-19(25)15-5-1-2-6-16(15)20(23)26/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11H2,(H,22,24)/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide has a molecular weight of 351.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide is sourced from PubChem (CID 8763248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).