6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H34ClN3O5 — CID 4065929

IUPAC6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3cc(Cl)ccc3O)C2C1=O
InChIInChI=1S/C36H34ClN3O5/c1-3-17-39-32(42)25-15-14-24-26(30(25)34(39)44)19-28-33(43)40(38-23-12-9-20(2)10-13-23)35(45)36(28,21-7-5-4-6-8-21)31(24)27-18-22(37)11-16-29(27)41/h4-14,16,18,25-26,28,30-31,38,41H,3,15,17,19H2,1-2H3
InChIKeyQDAQLWFBHRUOKY-UHFFFAOYSA-N
MW624.14 g/mol
LogP5.75
Rot. Bonds6

About 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4065929) has the molecular formula C36H34ClN3O5 and a molecular weight of 624.14 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4065929
Molecular FormulaC36H34ClN3O5
Molecular Weight624.14 g/mol
Exact Mass623.22
IUPAC Name6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3cc(Cl)ccc3O)C2C1=O
InChIInChI=1S/C36H34ClN3O5/c1-3-17-39-32(42)25-15-14-24-26(30(25)34(39)44)19-28-33(43)40(38-23-12-9-20(2)10-13-23)35(45)36(28,21-7-5-4-6-8-21)31(24)27-18-22(37)11-16-29(27)41/h4-14,16,18,25-26,28,30-31,38,41H,3,15,17,19H2,1-2H3
InChIKeyQDAQLWFBHRUOKY-UHFFFAOYSA-N
XLogP5.75
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6651710
2-(4-anilinophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5010011
2-ethyl-6-(2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3482094
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651691
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652896
2-benzyl-6-(5-bromo-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4231755
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6651784
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651528
4-[6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4067538
3-[6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4648937
6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4597767
2-benzyl-6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4688038

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4065929) is 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(C)cc5)C(=O)C4(c4ccccc4)C3c3cc(Cl)ccc3O)C2C1=O.
What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is QDAQLWFBHRUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O5/c1-3-17-39-32(42)25-15-14-24-26(30(25)34(39)44)19-28-33(43)40(38-23-12-9-20(2)10-13-23)35(45)36(28,21-7-5-4-6-8-21)31(24)27-18-22(37)11-16-29(27)41/h4-14,16,18,25-26,28,30-31,38,41H,3,15,17,19H2,1-2H3.
What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 624.14 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4065929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).