(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide

C19H22N2O4 — CID 7611381

IUPAC(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H22N2O4/c1-11-8-9-16(25-3)15(10-11)20-17(22)12(2)21-18(23)13-6-4-5-7-14(13)19(21)24/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyQTXPFOSMQAAYTD-BFHYXJOUSA-N
MW342.40 g/mol
LogP2.28
Rot. Bonds4

About (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 7611381) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID7611381
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H22N2O4/c1-11-8-9-16(25-3)15(10-11)20-17(22)12(2)21-18(23)13-6-4-5-7-14(13)19(21)24/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyQTXPFOSMQAAYTD-BFHYXJOUSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.28
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

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 86975962
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929497
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8555780
methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate
CID 98328262
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
CID 98443174
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908046
(2R)-N-(2-methoxy-5-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868313
N-(2-methoxy-5-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 45497099
N-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanamide;hydrochloride
CID 2942225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide (CID 7611381) is (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is QTXPFOSMQAAYTD-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-8-9-16(25-3)15(10-11)20-17(22)12(2)21-18(23)13-6-4-5-7-14(13)19(21)24/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,20,22)/t12-,13+,14+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide?
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 342.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 7611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).