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

C40H34N4O8 — CID 6651777

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1
InChIInChI=1S/C40H34N4O8/c1-22-11-13-24(14-12-22)41-43-37(47)32-21-30-28(16-17-29-34(30)38(48)42(36(29)46)25-9-6-10-26(19-25)44(50)51)35(31-20-27(52-2)15-18-33(31)45)40(32,39(43)49)23-7-4-3-5-8-23/h3-16,18-20,29-30,32,34-35,41,45H,17,21H2,1-2H3/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeySYJQGKJGLKXGQD-HZQNXAJXSA-N
MW698.73 g/mol
LogP5.81
Rot. Bonds7

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

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651777) has the molecular formula C40H34N4O8 and a molecular weight of 698.73 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-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)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6651777
Molecular FormulaC40H34N4O8
Molecular Weight698.73 g/mol
Exact Mass698.24
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1
InChIInChI=1S/C40H34N4O8/c1-22-11-13-24(14-12-22)41-43-37(47)32-21-30-28(16-17-29-34(30)38(48)42(36(29)46)25-9-6-10-26(19-25)44(50)51)35(31-20-27(52-2)15-18-33(31)45)40(32,39(43)49)23-7-4-3-5-8-23/h3-16,18-20,29-30,32,34-35,41,45H,17,21H2,1-2H3/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeySYJQGKJGLKXGQD-HZQNXAJXSA-N
XLogP5.81
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3536605
[3-[6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 3644503
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4117151
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3630659
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651463
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6651763
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676695
2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5109825
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3256351
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6651784
6-(5-bromo-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3264699
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653051

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-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)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651777) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-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)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-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)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)c1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is SYJQGKJGLKXGQD-HZQNXAJXSA-N. The full InChI is InChI=1S/C40H34N4O8/c1-22-11-13-24(14-12-22)41-43-37(47)32-21-30-28(16-17-29-34(30)38(48)42(36(29)46)25-9-6-10-26(19-25)44(50)51)35(31-20-27(52-2)15-18-33(31)45)40(32,39(43)49)23-7-4-3-5-8-23/h3-16,18-20,29-30,32,34-35,41,45H,17,21H2,1-2H3/t29-,30+,32-,34-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 698.73 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6651777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).