(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H36N4O5 — CID 6663795

IUPAC(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([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(C)C3=O)c1O
InChIInChI=1S/C40H36N4O5/c1-5-7-23-8-6-9-29(38(23)47)34-28-18-19-30-35(31(28)21-32-36(34)33(45)20-22(2)37(32)46)40(49)44(39(30)48)27-16-12-25(13-17-27)42-41-24-10-14-26(15-11-24)43(3)4/h5-6,8-18,20,30-31,34-35,47H,1,7,19,21H2,2-4H3/b42-41+/t30-,31+,34+,35-/m0/s1
InChIKeyLPZSCNAUFCTKHQ-GFIZVKCKSA-N
MW652.75 g/mol
LogP7.24
Rot. Bonds7

About (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663795) has the molecular formula C40H36N4O5 and a molecular weight of 652.75 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663795
Molecular FormulaC40H36N4O5
Molecular Weight652.75 g/mol
Exact Mass652.27
IUPAC Name(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([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(C)C3=O)c1O
InChIInChI=1S/C40H36N4O5/c1-5-7-23-8-6-9-29(38(23)47)34-28-18-19-30-35(31(28)21-32-36(34)33(45)20-22(2)37(32)46)40(49)44(39(30)48)27-16-12-25(13-17-27)42-41-24-10-14-26(15-11-24)43(3)4/h5-6,8-18,20,30-31,34-35,47H,1,7,19,21H2,2-4H3/b42-41+/t30-,31+,34+,35-/m0/s1
InChIKeyLPZSCNAUFCTKHQ-GFIZVKCKSA-N
XLogP7.24
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 57.24
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': '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-3-prop-2-enylphenyl)-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)-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-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5233863
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663765
3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4140148
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665297
(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-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665300
(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
2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3625514
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
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
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-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663795) is (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([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(C)C3=O)c1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is LPZSCNAUFCTKHQ-GFIZVKCKSA-N. The full InChI is InChI=1S/C40H36N4O5/c1-5-7-23-8-6-9-29(38(23)47)34-28-18-19-30-35(31(28)21-32-36(34)33(45)20-22(2)37(32)46)40(49)44(39(30)48)27-16-12-25(13-17-27)42-41-24-10-14-26(15-11-24)43(3)4/h5-6,8-18,20,30-31,34-35,47H,1,7,19,21H2,2-4H3/b42-41+/t30-,31+,34+,35-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 652.75 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).