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

C34H32N4O4 — CID 135034631

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

ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate (PubChem CID 135034631) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate
• PubChem CID: 135034631
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate
• SMILES: CCOC(=O)C1=C2C[C@@H](c3ccc(C#N)cc3)C(C#N)(C#N)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
• InChI: InChI=1S/C34H32N4O4/c1-4-42-33(41)28-24(15-12-21-8-6-5-7-9-21)29-30(32(40)38(3)31(29)39)27-20(2)34(18-36,19-37)26(16-25(27)28)23-13-10-22(17-35)11-14-23/h5-11,13-14,20,24,26-27,29-30H,4,12,15-16H2,1-3H3/t20?,24-,26-,27+,29-,30+/m0/s1
• InChIKey: LDNAHDMSNPXLEF-OKMVSGFDSA-N
• XLogP: 4.68
• TPSA: 135.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate?

The IUPAC name of ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate (CID 135034631) is ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate.

What is the SMILES notation for ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate?

The canonical SMILES for ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate is CCOC(=O)C1=C2C[C@@H](c3ccc(C#N)cc3)C(C#N)(C#N)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1.

What is the InChIKey of ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate?

The InChIKey is LDNAHDMSNPXLEF-OKMVSGFDSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-4-42-33(41)28-24(15-12-21-8-6-5-7-9-21)29-30(32(40)38(3)31(29)39)27-20(2)34(18-36,19-37)26(16-25(27)28)23-13-10-22(17-35)11-14-23/h5-11,13-14,20,24,26-27,29-30H,4,12,15-16H2,1-3H3/t20?,24-,26-,27+,29-,30+/m0/s1.

What are the key properties of ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate?

ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate is sourced from PubChem (CID 135034631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).