2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H33NO5 — CID 4604286

IUPAC2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C2c2cc(C)c(O)c(C)c2)C1=O
InChIInChI=1S/C31H33NO5/c1-15-11-18(12-16(2)28(15)34)25-20-9-10-21-26(31(37)32(30(21)36)19-7-5-4-6-8-19)22(20)14-23-27(25)24(33)13-17(3)29(23)35/h9,11-13,19,21-22,25-26,34H,4-8,10,14H2,1-3H3
InChIKeyPNOYRSBNYCAWNT-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.77
Rot. Bonds2

About 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4604286) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4604286
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C2c2cc(C)c(O)c(C)c2)C1=O
InChIInChI=1S/C31H33NO5/c1-15-11-18(12-16(2)28(15)34)25-20-9-10-21-26(31(37)32(30(21)36)19-7-5-4-6-8-19)22(20)14-23-27(25)24(33)13-17(3)29(23)35/h9,11-13,19,21-22,25-26,34H,4-8,10,14H2,1-3H3
InChIKeyPNOYRSBNYCAWNT-UHFFFAOYSA-N
XLogP4.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663886
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4547418
2-tert-butyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3306083
(3aS,6R,11aS,11bR)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664110
2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4653909
6-(4-hydroxy-3,5-dimethoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3315523
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
(3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661834
9-bromo-6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3699532
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664080
(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 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4604286) is 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C2c2cc(C)c(O)c(C)c2)C1=O.
What is the InChIKey of 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is PNOYRSBNYCAWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-15-11-18(12-16(2)28(15)34)25-20-9-10-21-26(31(37)32(30(21)36)19-7-5-4-6-8-19)22(20)14-23-27(25)24(33)13-17(3)29(23)35/h9,11-13,19,21-22,25-26,34H,4-8,10,14H2,1-3H3.
What are the key properties of 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 499.61 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4604286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).