(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H23NO3 — CID 124713322

IUPAC(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C22H23NO3/c1-15-7-12-19-20(13-15)22(25)23(21(19)24)17-8-10-18(11-9-17)26-14-16-5-3-2-4-6-16/h2-6,8-11,15,19-20H,7,12-14H2,1H3/t15-,19-,20+/m1/s1
InChIKeyFASWWPQUJBMJRU-YSGRDPCXSA-N
MW349.43 g/mol
LogP4.19
Rot. Bonds4

About (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124713322) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124713322
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C22H23NO3/c1-15-7-12-19-20(13-15)22(25)23(21(19)24)17-8-10-18(11-9-17)26-14-16-5-3-2-4-6-16/h2-6,8-11,15,19-20H,7,12-14H2,1H3/t15-,19-,20+/m1/s1
InChIKeyFASWWPQUJBMJRU-YSGRDPCXSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5S,7aR)-5-methyl-2-(4-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7275841
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3132078
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile
CID 7258770
[(2S)-1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124714879
2-(4-iodophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732410
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218108
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98256328

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124713322) is (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FASWWPQUJBMJRU-YSGRDPCXSA-N. The full InChI is InChI=1S/C22H23NO3/c1-15-7-12-19-20(13-15)22(25)23(21(19)24)17-8-10-18(11-9-17)26-14-16-5-3-2-4-6-16/h2-6,8-11,15,19-20H,7,12-14H2,1H3/t15-,19-,20+/m1/s1.
What are the key properties of (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 349.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124713322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).