3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

C21H26N2O5 — CID 25387610

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H26N2O5/c1-22(13-14-8-9-17(27-2)18(12-14)28-3)19(24)10-11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16+
InChIKeyBSRFIUZUXCBNNB-IYBDPMFKSA-N
MW386.45 g/mol
LogP2.00
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 25387610) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
PubChem CID25387610
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H26N2O5/c1-22(13-14-8-9-17(27-2)18(12-14)28-3)19(24)10-11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16+
InChIKeyBSRFIUZUXCBNNB-IYBDPMFKSA-N
XLogP2.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18111690
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 24682483
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644846
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100741439
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645816
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 60937433
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (CID 25387610) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is BSRFIUZUXCBNNB-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-22(13-14-8-9-17(27-2)18(12-14)28-3)19(24)10-11-23-20(25)15-6-4-5-7-16(15)21(23)26/h4-5,8-9,12,15-16H,6-7,10-11,13H2,1-3H3/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 386.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 25387610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).