3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C18H19ClN2O4 — CID 7900754

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C18H19ClN2O4/c1-25-15-7-6-11(19)10-14(15)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyMUZJPBMEUHBVQR-STQMWFEESA-N
MW362.81 g/mol
LogP2.63
Rot. Bonds5

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 7900754) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID7900754
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C18H19ClN2O4/c1-25-15-7-6-11(19)10-14(15)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyMUZJPBMEUHBVQR-STQMWFEESA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.63
H-Bond Donors ≤ 51
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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8816121
[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11921034
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 23197985
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8581219
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethoxyphenyl)butanamide
CID 8817195
N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 51512088
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dichlorophenyl)butanamide
CID 8817320
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 7900754) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is MUZJPBMEUHBVQR-STQMWFEESA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-25-15-7-6-11(19)10-14(15)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 362.81 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 7900754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).