(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H33ClN2O6 — CID 6653773

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccccc2OCCO)C(=O)N1c1ccccc1
InChIInChI=1S/C40H33ClN2O6/c41-25-12-9-15-27(22-25)43-37(46)32-23-31-28(18-19-30-34(31)38(47)42(36(30)45)26-13-5-2-6-14-26)35(29-16-7-8-17-33(29)49-21-20-44)40(32,39(43)48)24-10-3-1-4-11-24/h1-18,22,30-32,34-35,44H,19-21,23H2/t30-,31+,32-,34-,35+,40+/m0/s1
InChIKeySYWHGGRLFIKYJL-YUNXFWJGSA-N
MW673.17 g/mol
LogP6.08
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653773) has the molecular formula C40H33ClN2O6 and a molecular weight of 673.17 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6653773
Molecular FormulaC40H33ClN2O6
Molecular Weight673.17 g/mol
Exact Mass672.20
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccccc2OCCO)C(=O)N1c1ccccc1
InChIInChI=1S/C40H33ClN2O6/c41-25-12-9-15-27(22-25)43-37(46)32-23-31-28(18-19-30-34(31)38(47)42(36(30)45)26-13-5-2-6-14-26)35(29-16-7-8-17-33(29)49-21-20-44)40(32,39(43)48)24-10-3-1-4-11-24/h1-18,22,30-32,34-35,44H,19-21,23H2/t30-,31+,32-,34-,35+,40+/m0/s1
InChIKeySYWHGGRLFIKYJL-YUNXFWJGSA-N
XLogP6.08
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653781
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653795
2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4098746
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6653805
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653771
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653784
2-tert-butyl-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3485281
8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5086588
8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3534284
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653785
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653857
2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4087843

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653773) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccccc2OCCO)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is SYWHGGRLFIKYJL-YUNXFWJGSA-N. The full InChI is InChI=1S/C40H33ClN2O6/c41-25-12-9-15-27(22-25)43-37(46)32-23-31-28(18-19-30-34(31)38(47)42(36(30)45)26-13-5-2-6-14-26)35(29-16-7-8-17-33(29)49-21-20-44)40(32,39(43)48)24-10-3-1-4-11-24/h1-18,22,30-32,34-35,44H,19-21,23H2/t30-,31+,32-,34-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 673.17 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).