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

C20H24N2O5 — CID 11944398

IUPAC(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OC
InChIInChI=1S/C20H24N2O5/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)18(23)21-11-13-8-9-16(26-2)17(10-13)27-3/h4-5,8-10,12,14-15H,6-7,11H2,1-3H3,(H,21,23)/t12-,14+,15+/m1/s1
InChIKeyMHGZCTHSZQEYQE-SNPRPXQTSA-N
MW372.42 g/mol
LogP1.66
Rot. Bonds6

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

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 11944398) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID11944398
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OC
InChIInChI=1S/C20H24N2O5/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)18(23)21-11-13-8-9-16(26-2)17(10-13)27-3/h4-5,8-10,12,14-15H,6-7,11H2,1-3H3,(H,21,23)/t12-,14+,15+/m1/s1
InChIKeyMHGZCTHSZQEYQE-SNPRPXQTSA-N
XLogP1.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
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

methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572331
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 7611381
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 55350879
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpentanamide
CID 43046324
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 18778138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 11944398) is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OC.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is MHGZCTHSZQEYQE-SNPRPXQTSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(22-19(24)14-6-4-5-7-15(14)20(22)25)18(23)21-11-13-8-9-16(26-2)17(10-13)27-3/h4-5,8-10,12,14-15H,6-7,11H2,1-3H3,(H,21,23)/t12-,14+,15+/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 372.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 11944398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).