3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide

C20H24N2O4 — CID 124787465

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@H]1COc2ccccc2C1
InChIInChI=1S/C20H24N2O4/c23-18(21-14-11-13-5-1-4-8-17(13)26-12-14)9-10-22-19(24)15-6-2-3-7-16(15)20(22)25/h1,4-5,8,14-16H,2-3,6-7,9-12H2,(H,21,23)/t14-,15-,16-/m1/s1
InChIKeyQENIEKBNMDEDCS-BZUAXINKSA-N
MW356.42 g/mol
LogP1.67
Rot. Bonds4

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide (PubChem CID 124787465) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide
PubChem CID124787465
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@H]1COc2ccccc2C1
InChIInChI=1S/C20H24N2O4/c23-18(21-14-11-13-5-1-4-8-17(13)26-12-14)9-10-22-19(24)15-6-2-3-7-16(15)20(22)25/h1,4-5,8,14-16H,2-3,6-7,9-12H2,(H,21,23)/t14-,15-,16-/m1/s1
InChIKeyQENIEKBNMDEDCS-BZUAXINKSA-N
XLogP1.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide with MolForge

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Related Compounds

3-cyclopentylsulfonyl-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]propanamide
CID 94466747
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
CID 110751478
N-(3,4-dihydro-2H-chromen-3-yl)-4-(methylamino)butanamide;hydrochloride
CID 119734025
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methylbutanamide
CID 94466633
N-(3,4-dihydro-2H-chromen-3-yl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetamide
CID 78901044
4-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-3-yl)butanamide
CID 87017830
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]propanamide
CID 11934736
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 99838523
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2-(methanesulfonamido)acetamide
CID 129368199
1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630644
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide (CID 124787465) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@H]1COc2ccccc2C1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide?
The InChIKey is QENIEKBNMDEDCS-BZUAXINKSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(21-14-11-13-5-1-4-8-17(13)26-12-14)9-10-22-19(24)15-6-2-3-7-16(15)20(22)25/h1,4-5,8,14-16H,2-3,6-7,9-12H2,(H,21,23)/t14-,15-,16-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide has a molecular weight of 356.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]propanamide is sourced from PubChem (CID 124787465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).