(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H31F3N4O6 — CID 6665277

IUPAC(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C38H31F3N4O6/c1-19-16-31(47)29-18-27-25(32(34(29)35(19)48)28-17-24(12-15-30(28)46)51-38(39,40)41)13-14-26-33(27)37(50)45(36(26)49)23-10-6-21(7-11-23)43-42-20-4-8-22(9-5-20)44(2)3/h4-13,15-17,26-27,32-33,46H,14,18H2,1-3H3/b43-42+/t26-,27+,32+,33-/m0/s1
InChIKeyDQBCQZJTKOMXHK-GIDXLVKASA-N
MW696.68 g/mol
LogP7.41
Rot. Bonds6

About (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665277) has the molecular formula C38H31F3N4O6 and a molecular weight of 696.68 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6665277
Molecular FormulaC38H31F3N4O6
Molecular Weight696.68 g/mol
Exact Mass696.22
IUPAC Name(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C38H31F3N4O6/c1-19-16-31(47)29-18-27-25(32(34(29)35(19)48)28-17-24(12-15-30(28)46)51-38(39,40)41)13-14-26-33(27)37(50)45(36(26)49)23-10-6-21(7-11-23)43-42-20-4-8-22(9-5-20)44(2)3/h4-13,15-17,26-27,32-33,46H,14,18H2,1-3H3/b43-42+/t26-,27+,32+,33-/m0/s1
InChIKeyDQBCQZJTKOMXHK-GIDXLVKASA-N
XLogP7.41
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 57.41
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 (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-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)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665257
2-(4-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101792
3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665280
2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4153126
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663745
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666151
(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
2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5105468
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665067
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-[[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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665277) is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is DQBCQZJTKOMXHK-GIDXLVKASA-N. The full InChI is InChI=1S/C38H31F3N4O6/c1-19-16-31(47)29-18-27-25(32(34(29)35(19)48)28-17-24(12-15-30(28)46)51-38(39,40)41)13-14-26-33(27)37(50)45(36(26)49)23-10-6-21(7-11-23)43-42-20-4-8-22(9-5-20)44(2)3/h4-13,15-17,26-27,32-33,46H,14,18H2,1-3H3/b43-42+/t26-,27+,32+,33-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 696.68 g/mol, XLogP of 7.41, 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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).