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

C16H19NO2 — CID 7297998

IUPAC(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1
InChIInChI=1S/C16H19NO2/c1-10-4-3-5-12(8-10)17-15(18)13-7-6-11(2)9-14(13)16(17)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyTWMKRCXYRZCFMS-MRVWCRGKSA-N
MW257.33 g/mol
LogP2.92
Rot. Bonds1

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

(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7297998) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7297998
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1
InChIInChI=1S/C16H19NO2/c1-10-4-3-5-12(8-10)17-15(18)13-7-6-11(2)9-14(13)16(17)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3/t11-,13-,14-/m1/s1
InChIKeyTWMKRCXYRZCFMS-MRVWCRGKSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aS)-2-(3-ethynylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218118
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808063
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
N-[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-4-methylbenzamide
CID 11902574
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716351
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716350
(2-acetyl-4-methylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92543042

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7297998) is (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1.
What is the InChIKey of (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is TWMKRCXYRZCFMS-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-4-3-5-12(8-10)17-15(18)13-7-6-11(2)9-14(13)16(17)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3/t11-,13-,14-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 257.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7297998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).