(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H24N2O3 — CID 124740994

IUPAC(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H](C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H24N2O3/c1-13-9-10-15(18(23)21-11-5-6-12-21)17-16(13)19(24)22(20(17)25)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+,17+/m1/s1
InChIKeyVQVIQBLJPXCYFR-IWCQGFGOSA-N
MW340.42 g/mol
LogP2.46
Rot. Bonds2

About (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124740994) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124740994
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H](C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C20H24N2O3/c1-13-9-10-15(18(23)21-11-5-6-12-21)17-16(13)19(24)22(20(17)25)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+,17+/m1/s1
InChIKeyVQVIQBLJPXCYFR-IWCQGFGOSA-N
XLogP2.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
(3aR,7aS)-6-methoxy-2-phenyl-4-(pyrrolidine-1-carbonyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 70171233
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
7-methyl-1,3-dioxo-2-phenyl-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
CID 15418242
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
3-(4-methoxypiperidine-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 45227938
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124740994) is (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@H](C(=O)N2CCCC2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VQVIQBLJPXCYFR-IWCQGFGOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-9-10-15(18(23)21-11-5-6-12-21)17-16(13)19(24)22(20(17)25)14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15+,16+,17+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-4-methyl-2-phenyl-7-(pyrrolidine-1-carbonyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124740994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).