5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate

C35H35N3O6 — CID 135034632

IUPAC5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate
SMILESCCOC(=O)C1=C2C[C@@H](c3ccc(C#N)cc3)[C@](C#N)(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C35H35N3O6/c1-5-44-33(41)28-24(16-13-21-9-7-6-8-10-21)29-30(32(40)38(3)31(29)39)27-20(2)35(19-37,34(42)43-4)26(17-25(27)28)23-14-11-22(18-36)12-15-23/h6-12,14-15,20,24,26-27,29-30H,5,13,16-17H2,1-4H3/t20?,24-,26-,27+,29-,30+,35+/m0/s1
InChIKeyDOWSBIIIDKFOFV-MSYSNZJQSA-N
MW593.68 g/mol
LogP4.33
Rot. Bonds7

About 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate

5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate (PubChem CID 135034632) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate
PubChem CID135034632
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Name5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate
SMILESCCOC(=O)C1=C2C[C@@H](c3ccc(C#N)cc3)[C@](C#N)(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C35H35N3O6/c1-5-44-33(41)28-24(16-13-21-9-7-6-8-10-21)29-30(32(40)38(3)31(29)39)27-20(2)35(19-37,34(42)43-4)26(17-25(27)28)23-14-11-22(18-36)12-15-23/h6-12,14-15,20,24,26-27,29-30H,5,13,16-17H2,1-4H3/t20?,24-,26-,27+,29-,30+,35+/m0/s1
InChIKeyDOWSBIIIDKFOFV-MSYSNZJQSA-N
XLogP4.33
TPSA137.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate?
The IUPAC name of 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate (CID 135034632) is 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate?
The canonical SMILES for 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate is CCOC(=O)C1=C2C[C@@H](c3ccc(C#N)cc3)[C@](C#N)(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1.
What is the InChIKey of 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate?
The InChIKey is DOWSBIIIDKFOFV-MSYSNZJQSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-5-44-33(41)28-24(16-13-21-9-7-6-8-10-21)29-30(32(40)38(3)31(29)39)27-20(2)35(19-37,34(42)43-4)26(17-25(27)28)23-14-11-22(18-36)12-15-23/h6-12,14-15,20,24,26-27,29-30H,5,13,16-17H2,1-4H3/t20?,24-,26-,27+,29-,30+,35+/m0/s1.
What are the key properties of 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate?
5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate has a molecular weight of 593.68 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate is sourced from PubChem (CID 135034632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).