(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione

C29H30N2O4 — CID 155807592

IUPAC(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESCCC1=C[C@@](C)(C2CC(=O)N(c3ccccc3)C2=O)[C@H](CC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C29H30N2O4/c1-4-18-17-29(3,22-16-23(32)30(26(22)33)19-12-8-6-9-13-19)21(5-2)25-24(18)27(34)31(28(25)35)20-14-10-7-11-15-20/h6-15,17,21-22,24-25H,4-5,16H2,1-3H3/t21-,22?,24-,25+,29-/m1/s1
InChIKeyHTGOEYXNWVMJIB-BZFCIAOOSA-N
MW470.57 g/mol
LogP4.75
Rot. Bonds5

About (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione

(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione (PubChem CID 155807592) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
PubChem CID155807592
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESCCC1=C[C@@](C)(C2CC(=O)N(c3ccccc3)C2=O)[C@H](CC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C29H30N2O4/c1-4-18-17-29(3,22-16-23(32)30(26(22)33)19-12-8-6-9-13-19)21(5-2)25-24(18)27(34)31(28(25)35)20-14-10-7-11-15-20/h6-15,17,21-22,24-25H,4-5,16H2,1-3H3/t21-,22?,24-,25+,29-/m1/s1
InChIKeyHTGOEYXNWVMJIB-BZFCIAOOSA-N
XLogP4.75
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
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

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CID 20609571
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434877
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-diethylazanium
CID 7434876
(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione
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(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
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(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
3-pentan-2-yl-1-phenylpyrrolidine-2,5-dione
CID 122494983
1-phenyl-3-(propylamino)pyrrolidine-2,5-dione;hydrochloride
CID 53440488
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione (CID 155807592) is (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione is CCC1=C[C@@](C)(C2CC(=O)N(c3ccccc3)C2=O)[C@H](CC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is HTGOEYXNWVMJIB-BZFCIAOOSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-18-17-29(3,22-16-23(32)30(26(22)33)19-12-8-6-9-13-19)21(5-2)25-24(18)27(34)31(28(25)35)20-14-10-7-11-15-20/h6-15,17,21-22,24-25H,4-5,16H2,1-3H3/t21-,22?,24-,25+,29-/m1/s1.
What are the key properties of (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione?
(3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 470.57 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4,7-diethyl-5-methyl-2-phenyl-4,7a-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 155807592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).