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

C34H33N4O4+ — CID 137300475

IUPACethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate
SMILESCCOC(=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
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/p+1/t20?,24-,26+,27+,29-,30+/m0/s1
InChIKeyLDNAHDMSNPXLEF-GPGIPATDSA-O
MW561.66 g/mol
LogP4.83
Rot. Bonds6

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

ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate (PubChem CID 137300475) has the molecular formula C34H33N4O4+ and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate
PubChem CID137300475
Molecular FormulaC34H33N4O4+
Molecular Weight561.66 g/mol
Exact Mass561.25
IUPAC Nameethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate
SMILESCCOC(=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
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/p+1/t20?,24-,26+,27+,29-,30+/m0/s1
InChIKeyLDNAHDMSNPXLEF-GPGIPATDSA-O
XLogP4.83
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate?
The IUPAC name of ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate (CID 137300475) is ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate?
The canonical SMILES for ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-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,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate?
The InChIKey is LDNAHDMSNPXLEF-GPGIPATDSA-O. 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/p+1/t20?,24-,26+,27+,29-,30+/m0/s1.
What are the key properties of ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate?
ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,7R,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-3-hydroxy-2,9-dimethyl-1-oxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindol-2-ium-5-carboxylate is sourced from PubChem (CID 137300475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).