ethyl (3aR,4S,7R,9S,9aR,9bS)-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 139095028

IUPACethyl (3aR,4S,7R,9S,9aR,9bS)-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
SMILESCCOC(=O)C1=C2C[C@H](c3ccc(C#N)cc3)C(C#N)(C#N)[C@@H](C)[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1CCc1ccccc1
InChIInChI=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
InChIKeyLDNAHDMSNPXLEF-CGCZZUEOSA-N
MW560.65 g/mol
LogP4.68
Rot. Bonds6

About ethyl (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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 139095028) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl (3aR,4S,7R,9S,9aR,9bS)-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 Nameethyl (3aR,4S,7R,9S,9aR,9bS)-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 CID139095028
Molecular FormulaC34H32N4O4
Molecular Weight560.65 g/mol
Exact Mass560.24
IUPAC Nameethyl (3aR,4S,7R,9S,9aR,9bS)-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
SMILESCCOC(=O)C1=C2C[C@H](c3ccc(C#N)cc3)C(C#N)(C#N)[C@@H](C)[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1CCc1ccccc1
InChIInChI=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
InChIKeyLDNAHDMSNPXLEF-CGCZZUEOSA-N
XLogP4.68
TPSA135.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3aR,4S,7R,9S,9aR,9bS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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 139095028) is ethyl (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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@@H](C)[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]1CCc1ccccc1.
What is the InChIKey of ethyl (3aR,4S,7R,9S,9aR,9bS)-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-CGCZZUEOSA-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 (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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 (3aR,4S,7R,9S,9aR,9bS)-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 139095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).