(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

C37H30BrClN4O6 — CID 6662807

IUPAC(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O
InChIInChI=1S/C37H30BrClN4O6/c1-42(2)21-8-4-19(5-9-21)40-41-20-6-10-22(11-7-20)43-36(47)24-13-12-23-25(32(24)37(43)48)16-26-33(29(44)17-27(38)34(26)45)31(23)18-14-28(39)35(46)30(15-18)49-3/h4-12,14-15,17,24-25,31-32,46H,13,16H2,1-3H3/b41-40+/t24-,25+,31-,32-/m0/s1
InChIKeyDTDFOZZRVJCYOV-MGHOOUIGSA-N
MW742.03 g/mol
LogP7.50
Rot. Bonds6

About (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

(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 (PubChem CID 6662807) has the molecular formula C37H30BrClN4O6 and a molecular weight of 742.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6662807
Molecular FormulaC37H30BrClN4O6
Molecular Weight742.03 g/mol
Exact Mass740.10
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O
InChIInChI=1S/C37H30BrClN4O6/c1-42(2)21-8-4-19(5-9-21)40-41-20-6-10-22(11-7-20)43-36(47)24-13-12-23-25(32(24)37(43)48)16-26-33(29(44)17-27(38)34(26)45)31(23)18-14-28(39)35(46)30(15-18)49-3/h4-12,14-15,17,24-25,31-32,46H,13,16H2,1-3H3/b41-40+/t24-,25+,31-,32-/m0/s1
InChIKeyDTDFOZZRVJCYOV-MGHOOUIGSA-N
XLogP7.50
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.03
LogP ≤ 57.50
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-9-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662795
9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4206152
9-bromo-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3548694
2-(4-anilinophenyl)-9-bromo-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3472603
9-bromo-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000774
(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662406
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-[[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
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
(3aS,6R,11aS,11bR)-9-bromo-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662874
(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(Cl)c1O.
What is the InChIKey of (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?
The InChIKey is DTDFOZZRVJCYOV-MGHOOUIGSA-N. The full InChI is InChI=1S/C37H30BrClN4O6/c1-42(2)21-8-4-19(5-9-21)40-41-20-6-10-22(11-7-20)43-36(47)24-13-12-23-25(32(24)37(43)48)16-26-33(29(44)17-27(38)34(26)45)31(23)18-14-28(39)35(46)30(15-18)49-3/h4-12,14-15,17,24-25,31-32,46H,13,16H2,1-3H3/b41-40+/t24-,25+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 742.03 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6662807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).