6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C45H40N2O6 — CID 4178877

IUPAC6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C45H40N2O6/c1-27-24-29(12-19-38(27)48)41-33-17-18-34-40(44(52)47(43(34)51)32-15-13-31(14-16-32)46-20-22-53-23-21-46)36(33)25-37-42(50)35(28-8-4-2-5-9-28)26-39(49)45(37,41)30-10-6-3-7-11-30/h2-17,19,24,26,34,36-37,40-41,48H,18,20-23,25H2,1H3
InChIKeyBTODXRTWCCSHPD-UHFFFAOYSA-N
MW704.82 g/mol
LogP6.57
Rot. Bonds5

About 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4178877) has the molecular formula C45H40N2O6 and a molecular weight of 704.82 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4178877
Molecular FormulaC45H40N2O6
Molecular Weight704.82 g/mol
Exact Mass704.29
IUPAC Name6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
InChIInChI=1S/C45H40N2O6/c1-27-24-29(12-19-38(27)48)41-33-17-18-34-40(44(52)47(43(34)51)32-15-13-31(14-16-32)46-20-22-53-23-21-46)36(33)25-37-42(50)35(28-8-4-2-5-9-28)26-39(49)45(37,41)30-10-6-3-7-11-30/h2-17,19,24,26,34,36-37,40-41,48H,18,20-23,25H2,1H3
InChIKeyBTODXRTWCCSHPD-UHFFFAOYSA-N
XLogP6.57
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

2-(4-bromophenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170248
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5104097
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-acetylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661046
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661076
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660955
(3aS,6R,6aS,10aR,11aS,11bR)-2-ethyl-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661027
(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661075
2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170360
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4547889
2-(4-ethenylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3401081
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-benzoylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660895
2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5067473

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4178877) is 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O.
What is the InChIKey of 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is BTODXRTWCCSHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O6/c1-27-24-29(12-19-38(27)48)41-33-17-18-34-40(44(52)47(43(34)51)32-15-13-31(14-16-32)46-20-22-53-23-21-46)36(33)25-37-42(50)35(28-8-4-2-5-9-28)26-39(49)45(37,41)30-10-6-3-7-11-30/h2-17,19,24,26,34,36-37,40-41,48H,18,20-23,25H2,1H3.
What are the key properties of 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 704.82 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4178877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).