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

C42H39N5O5 — CID 6656879

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc([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]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O
InChIInChI=1S/C42H39N5O5/c1-24-9-8-12-32(37(24)48)36-30-21-22-31-35(33(30)23-34-39(50)47(41(52)42(34,36)2)28-10-6-5-7-11-28)40(51)46(38(31)49)29-19-15-26(16-20-29)44-43-25-13-17-27(18-14-25)45(3)4/h5-21,31,33-36,48H,22-23H2,1-4H3/b44-43+/t31-,33+,34-,35-,36+,42+/m0/s1
InChIKeySOCKPFDPDXTIGY-AHBQTYFNSA-N
MW693.80 g/mol
LogP7.62
Rot. Bonds6

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656879) has the molecular formula C42H39N5O5 and a molecular weight of 693.80 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6656879
Molecular FormulaC42H39N5O5
Molecular Weight693.80 g/mol
Exact Mass693.30
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc([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]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O
InChIInChI=1S/C42H39N5O5/c1-24-9-8-12-32(37(24)48)36-30-21-22-31-35(33(30)23-34-39(50)47(41(52)42(34,36)2)28-10-6-5-7-11-28)40(51)46(38(31)49)29-19-15-26(16-20-29)44-43-25-13-17-27(18-14-25)45(3)4/h5-21,31,33-36,48H,22-23H2,1-4H3/b44-43+/t31-,33+,34-,35-,36+,42+/m0/s1
InChIKeySOCKPFDPDXTIGY-AHBQTYFNSA-N
XLogP7.62
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 57.62
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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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

2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3430139
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656859
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656858
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656765
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4601744
(3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656856
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656896
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658105
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656850
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654029
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655847
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655713

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656879) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc([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]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is SOCKPFDPDXTIGY-AHBQTYFNSA-N. The full InChI is InChI=1S/C42H39N5O5/c1-24-9-8-12-32(37(24)48)36-30-21-22-31-35(33(30)23-34-39(50)47(41(52)42(34,36)2)28-10-6-5-7-11-28)40(51)46(38(31)49)29-19-15-26(16-20-29)44-43-25-13-17-27(18-14-25)45(3)4/h5-21,31,33-36,48H,22-23H2,1-4H3/b44-43+/t31-,33+,34-,35-,36+,42+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 693.80 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6656879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).