(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)

C66H71N5O10 — CID 158140197

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)
SMILESC=CC(C=C)=Cc1ccccc1.C=CC1=CC[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]1c1ccccc1.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]3c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O4.C18H19NO2.C12H12.2C6H7NO2/c1-3-25-21(27)15-11-10-14-16(19(15)23(25)29)12-17-20(24(30)26(4-2)22(17)28)18(14)13-8-6-5-7-9-13;1-3-12-10-11-14-16(18(21)19(4-2)17(14)20)15(12)13-8-6-5-7-9-13;1-3-11(4-2)10-12-8-6-5-7-9-12;2*1-2-7-5(8)3-4-6(7)9/h5-10,15-20H,3-4,11-12H2,1-2H3;3,5-10,14-16H,1,4,11H2,2H3;3-10H,1-2H2;2*3-4H,2H2,1H3/t15-,16+,17+,18-,19-,20+;14-,15-,16-;;;/m01.../s1
InChIKeyFTVMNGZULJGDJN-NPSWFUBHSA-N
MW1094.32 g/mol
LogP8.57
Rot. Bonds11

About (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)

(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) (PubChem CID 158140197) has the molecular formula C66H71N5O10 and a molecular weight of 1094.32 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione).

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)
PubChem CID158140197
Molecular FormulaC66H71N5O10
Molecular Weight1094.32 g/mol
Exact Mass1093.52
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)
SMILESC=CC(C=C)=Cc1ccccc1.C=CC1=CC[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]1c1ccccc1.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]3c2ccccc2)C1=O
InChIInChI=1S/C24H26N2O4.C18H19NO2.C12H12.2C6H7NO2/c1-3-25-21(27)15-11-10-14-16(19(15)23(25)29)12-17-20(24(30)26(4-2)22(17)28)18(14)13-8-6-5-7-9-13;1-3-12-10-11-14-16(18(21)19(4-2)17(14)20)15(12)13-8-6-5-7-9-13;1-3-11(4-2)10-12-8-6-5-7-9-12;2*1-2-7-5(8)3-4-6(7)9/h5-10,15-20H,3-4,11-12H2,1-2H3;3,5-10,14-16H,1,4,11H2,2H3;3-10H,1-2H2;2*3-4H,2H2,1H3/t15-,16+,17+,18-,19-,20+;14-,15-,16-;;;/m01.../s1
InChIKeyFTVMNGZULJGDJN-NPSWFUBHSA-N
XLogP8.57
TPSA186.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.32
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) (CID 158140197) is (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione).
What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) is C=CC(C=C)=Cc1ccccc1.C=CC1=CC[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]1c1ccccc1.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(CC)C(=O)[C@H]2[C@H]3c2ccccc2)C1=O.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)?
The InChIKey is FTVMNGZULJGDJN-NPSWFUBHSA-N. The full InChI is InChI=1S/C24H26N2O4.C18H19NO2.C12H12.2C6H7NO2/c1-3-25-21(27)15-11-10-14-16(19(15)23(25)29)12-17-20(24(30)26(4-2)22(17)28)18(14)13-8-6-5-7-9-13;1-3-12-10-11-14-16(18(21)19(4-2)17(14)20)15(12)13-8-6-5-7-9-13;1-3-11(4-2)10-12-8-6-5-7-9-12;2*1-2-7-5(8)3-4-6(7)9/h5-10,15-20H,3-4,11-12H2,1-2H3;3,5-10,14-16H,1,4,11H2,2H3;3-10H,1-2H2;2*3-4H,2H2,1H3/t15-,16+,17+,18-,19-,20+;14-,15-,16-;;;/m01.../s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione)?
(3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) has a molecular weight of 1094.32 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-2,8-diethyl-6-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone;(3aS,4R,7aR)-5-ethenyl-2-ethyl-4-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2-ethenylbuta-1,3-dienylbenzene;bis(1-ethylpyrrole-2,5-dione) is sourced from PubChem (CID 158140197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).