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

C36H33N5O9 — CID 4601744

IUPAC2-[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
SMILESCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
InChIInChI=1S/C36H33N5O9/c1-18-9-8-12-23(31(18)42)29-21-13-14-22-28(24(21)17-25-33(44)39(35(46)36(25,29)2)19-10-6-5-7-11-19)34(45)38(32(22)43)20-15-26(40(47)48)30(37(3)4)27(16-20)41(49)50/h5-13,15-16,22,24-25,28-29,42H,14,17H2,1-4H3
InChIKeyDFLXSDJAPFFCCA-UHFFFAOYSA-N
MW679.69 g/mol
LogP5.02
Rot. Bonds6

About 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

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 (PubChem CID 4601744) has the molecular formula C36H33N5O9 and a molecular weight of 679.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID4601744
Molecular FormulaC36H33N5O9
Molecular Weight679.69 g/mol
Exact Mass679.23
IUPAC Name2-[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
SMILESCc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
InChIInChI=1S/C36H33N5O9/c1-18-9-8-12-23(31(18)42)29-21-13-14-22-28(24(21)17-25-33(44)39(35(46)36(25,29)2)19-10-6-5-7-11-19)34(45)38(32(22)43)20-15-26(40(47)48)30(37(3)4)27(16-20)41(49)50/h5-13,15-16,22,24-25,28-29,42H,14,17H2,1-4H3
InChIKeyDFLXSDJAPFFCCA-UHFFFAOYSA-N
XLogP5.02
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[4-(dimethylamino)-3,5-dinitrophenyl]-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 3396240
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4299561
8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4589637
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658467
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655883
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)-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
8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4639014
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4191760
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651931

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2C3=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.
What is the InChIKey of 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?
The InChIKey is DFLXSDJAPFFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O9/c1-18-9-8-12-23(31(18)42)29-21-13-14-22-28(24(21)17-25-33(44)39(35(46)36(25,29)2)19-10-6-5-7-11-19)34(45)38(32(22)43)20-15-26(40(47)48)30(37(3)4)27(16-20)41(49)50/h5-13,15-16,22,24-25,28-29,42H,14,17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 679.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4601744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).