6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H33BrN4O6 — CID 4597885

IUPAC6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(Br)c1O
InChIInChI=1S/C38H33BrN4O6/c1-19-15-30(44)34-28(35(19)45)18-27-25(32(34)20-16-29(39)36(46)31(17-20)49-4)13-14-26-33(27)38(48)43(37(26)47)24-11-7-22(8-12-24)41-40-21-5-9-23(10-6-21)42(2)3/h5-13,15-17,26-27,32-33,46H,14,18H2,1-4H3/b41-40+
InChIKeyORMWIOWQZOFRNN-CDJCAARLSA-N
MW721.61 g/mol
LogP7.28
Rot. Bonds6

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4597885) has the molecular formula C38H33BrN4O6 and a molecular weight of 721.61 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4597885
Molecular FormulaC38H33BrN4O6
Molecular Weight721.61 g/mol
Exact Mass720.16
IUPAC Name6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(Br)c1O
InChIInChI=1S/C38H33BrN4O6/c1-19-15-30(44)34-28(35(19)45)18-27-25(32(34)20-16-29(39)36(46)31(17-20)49-4)13-14-26-33(27)38(48)43(37(26)47)24-11-7-22(8-12-24)41-40-21-5-9-23(10-6-21)42(2)3/h5-13,15-17,26-27,32-33,46H,14,18H2,1-4H3/b41-40+
InChIKeyORMWIOWQZOFRNN-CDJCAARLSA-N
XLogP7.28
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.61
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664345
(3aS,6R,11aS,11bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664337
(3aS,6R,11aS,11bR)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662807
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3552231
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3580497
(3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664669
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3655103
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664261
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663453
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278157
9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4127064
2-(4-anilinophenyl)-9-bromo-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4672303

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4597885) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)cc(Br)c1O.
What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ORMWIOWQZOFRNN-CDJCAARLSA-N. The full InChI is InChI=1S/C38H33BrN4O6/c1-19-15-30(44)34-28(35(19)45)18-27-25(32(34)20-16-29(39)36(46)31(17-20)49-4)13-14-26-33(27)38(48)43(37(26)47)24-11-7-22(8-12-24)41-40-21-5-9-23(10-6-21)42(2)3/h5-13,15-17,26-27,32-33,46H,14,18H2,1-4H3/b41-40+.
What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 721.61 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4597885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).