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

C21H28N2O6 — CID 9483290

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H28N2O6/c1-27-16-10-13(11-17(28-2)19(16)29-3)12-22-18(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-11,14-15H,4-9,12H2,1-3H3,(H,22,24)/t14-,15+
InChIKeyYHFXVXOVTDRKKK-GASCZTMLSA-N
MW404.46 g/mol
LogP1.89
Rot. Bonds8

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 9483290) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID9483290
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H28N2O6/c1-27-16-10-13(11-17(28-2)19(16)29-3)12-22-18(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-11,14-15H,4-9,12H2,1-3H3,(H,22,24)/t14-,15+
InChIKeyYHFXVXOVTDRKKK-GASCZTMLSA-N
XLogP1.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
CID 9048919
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide
CID 2641877
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46456841
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 27164523
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (CID 9483290) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc(OC)c1OC.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is YHFXVXOVTDRKKK-GASCZTMLSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-27-16-10-13(11-17(28-2)19(16)29-3)12-22-18(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-11,14-15H,4-9,12H2,1-3H3,(H,22,24)/t14-,15+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 404.46 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9483290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).