ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate

C27H27N3O6 — CID 139095025

IUPACethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H](C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C27H27N3O6/c1-5-36-27(35)20-15-10-16-18(24(32)29(3)23(16)31)12(2)17(15)21-22(26(34)30(4)25(21)33)19(20)14-8-6-13(11-28)7-9-14/h6-9,12,16-19,21-22H,5,10H2,1-4H3/t12-,16+,17-,18-,19+,21-,22+/m1/s1
InChIKeyYZRBBQALPGXMSG-PNYASIRZSA-N
MW489.53 g/mol
LogP1.63
Rot. Bonds3

About ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate

ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate (PubChem CID 139095025) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
PubChem CID139095025
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Nameethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H](C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C27H27N3O6/c1-5-36-27(35)20-15-10-16-18(24(32)29(3)23(16)31)12(2)17(15)21-22(26(34)30(4)25(21)33)19(20)14-8-6-13(11-28)7-9-14/h6-9,12,16-19,21-22H,5,10H2,1-4H3/t12-,16+,17-,18-,19+,21-,22+/m1/s1
InChIKeyYZRBBQALPGXMSG-PNYASIRZSA-N
XLogP1.63
TPSA124.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4R,6aS,9aR,10aS,10bR)-2,8,10-trimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135034627
5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate
CID 135034628
ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
CID 135034630
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
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
5-O-ethyl 8-O-methyl (3aS,4R,7R,8S,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 135034797
ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate
CID 135035268
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135035502
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135035503
ethyl (3aR,4R,6aR,9aS,10S,10aR,10bS)-4-(4-bromophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 139095024
ethyl (3aR,4S,7S,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 139095027
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The IUPAC name of ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate (CID 139095025) is ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate is CCOC(=O)C1=C2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@H](C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
The InChIKey is YZRBBQALPGXMSG-PNYASIRZSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-5-36-27(35)20-15-10-16-18(24(32)29(3)23(16)31)12(2)17(15)21-22(26(34)30(4)25(21)33)19(20)14-8-6-13(11-28)7-9-14/h6-9,12,16-19,21-22H,5,10H2,1-4H3/t12-,16+,17-,18-,19+,21-,22+/m1/s1.
What are the key properties of ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate?
ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate is sourced from PubChem (CID 139095025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).