3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide

C22H31N3O4 — CID 11933483

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)N(C)C)c1
InChIInChI=1S/C22H31N3O4/c1-24(2)19(15-7-6-8-16(13-15)29-3)14-23-20(26)11-12-25-21(27)17-9-4-5-10-18(17)22(25)28/h6-8,13,17-19H,4-5,9-12,14H2,1-3H3,(H,23,26)/t17-,18-,19+/m0/s1
InChIKeyWSNMBYPZNRRISD-GBESFXJTSA-N
MW401.51 g/mol
LogP1.98
Rot. Bonds8

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 11933483) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
PubChem CID11933483
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)N(C)C)c1
InChIInChI=1S/C22H31N3O4/c1-24(2)19(15-7-6-8-16(13-15)29-3)14-23-20(26)11-12-25-21(27)17-9-4-5-10-18(17)22(25)28/h6-8,13,17-19H,4-5,9-12,14H2,1-3H3,(H,23,26)/t17-,18-,19+/m0/s1
InChIKeyWSNMBYPZNRRISD-GBESFXJTSA-N
XLogP1.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 11933481
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827
2-cyclopentyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 51186688
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119831071
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-ethylphenyl)propanamide
CID 43044979
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 75457805

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide (CID 11933483) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@@H](CNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)N(C)C)c1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide?
The InChIKey is WSNMBYPZNRRISD-GBESFXJTSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-24(2)19(15-7-6-8-16(13-15)29-3)14-23-20(26)11-12-25-21(27)17-9-4-5-10-18(17)22(25)28/h6-8,13,17-19H,4-5,9-12,14H2,1-3H3,(H,23,26)/t17-,18-,19+/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 401.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 11933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).