(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C34H32N2O7 — CID 6663872

IUPAC(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O
InChIInChI=1S/C34H32N2O7/c1-18-16-26(38)29-24(32(18)39)17-23-21(30(29)31-25(37)4-3-5-27(31)42-2)10-11-22-28(23)34(41)36(33(22)40)20-8-6-19(7-9-20)35-12-14-43-15-13-35/h3-10,16,22-23,28,30,37H,11-15,17H2,1-2H3/t22-,23+,28-,30-/m0/s1
InChIKeyPOYXCCISXYSBJF-VAPSASEMSA-N
MW580.64 g/mol
LogP3.87
Rot. Bonds4

About (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663872) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663872
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Name(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O
InChIInChI=1S/C34H32N2O7/c1-18-16-26(38)29-24(32(18)39)17-23-21(30(29)31-25(37)4-3-5-27(31)42-2)10-11-22-28(23)34(41)36(33(22)40)20-8-6-19(7-9-20)35-12-14-43-15-13-35/h3-10,16,22-23,28,30,37H,11-15,17H2,1-2H3/t22-,23+,28-,30-/m0/s1
InChIKeyPOYXCCISXYSBJF-VAPSASEMSA-N
XLogP3.87
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4049740
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663852
2-(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3269564
9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4624468
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4226040
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-6-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662332
2-(4-benzoylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4138149
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665012
3-[6-(2-hydroxy-6-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4155281
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670337
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664214
(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664518

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663872) is (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@@H]3[C@@H]2CC2=C1C(=O)C=C(C)C2=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is POYXCCISXYSBJF-VAPSASEMSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-18-16-26(38)29-24(32(18)39)17-23-21(30(29)31-25(37)4-3-5-27(31)42-2)10-11-22-28(23)34(41)36(33(22)40)20-8-6-19(7-9-20)35-12-14-43-15-13-35/h3-10,16,22-23,28,30,37H,11-15,17H2,1-2H3/t22-,23+,28-,30-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 580.64 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).