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

C23H24N2O4 — CID 39577030

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H24N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h1-3,6-10,13,19-20H,4-5,11-12,14-15H2,(H,24,26)/t19-,20+
InChIKeyLQODTCZMQZXZRY-BGYRXZFFSA-N
MW392.45 g/mol
LogP3.27
Rot. Bonds6

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

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide (PubChem CID 39577030) has the molecular formula C23H24N2O4 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
PubChem CID39577030
Molecular FormulaC23H24N2O4
Molecular Weight392.45 g/mol
Exact Mass392.17
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
SMILESO=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H24N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h1-3,6-10,13,19-20H,4-5,11-12,14-15H2,(H,24,26)/t19-,20+
InChIKeyLQODTCZMQZXZRY-BGYRXZFFSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806
N-[(3-cyclohexyloxyphenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86941957
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39576210
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(dimethylamino)-4-pyridinyl]methyl]acetamide
CID 97311356
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
[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 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide (CID 39577030) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide is O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide?
The InChIKey is LQODTCZMQZXZRY-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-21(15-25-22(27)19-11-4-5-12-20(19)23(25)28)24-14-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h1-3,6-10,13,19-20H,4-5,11-12,14-15H2,(H,24,26)/t19-,20+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide has a molecular weight of 392.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide is sourced from PubChem (CID 39577030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).