(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H36ClN3O6 — CID 6653125

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C41H36ClN3O6/c1-23-13-15-27(16-14-23)43-45-38(48)31-21-30-28(17-18-29-34(30)39(49)44(37(29)47)22-24-9-5-3-6-10-24)35(25-19-32(42)36(46)33(20-25)51-2)41(31,40(45)50)26-11-7-4-8-12-26/h3-17,19-20,29-31,34-35,43,46H,18,21-22H2,1-2H3/t29-,30+,31-,34-,35-,41+/m0/s1
InChIKeyVJXFBSSDSFOTRA-ZZKZDBEHSA-N
MW702.21 g/mol
LogP6.55
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653125) has the molecular formula C41H36ClN3O6 and a molecular weight of 702.21 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6653125
Molecular FormulaC41H36ClN3O6
Molecular Weight702.21 g/mol
Exact Mass701.23
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C41H36ClN3O6/c1-23-13-15-27(16-14-23)43-45-38(48)31-21-30-28(17-18-29-34(30)39(49)44(37(29)47)22-24-9-5-3-6-10-24)35(25-19-32(42)36(46)33(20-25)51-2)41(31,40(45)50)26-11-7-4-8-12-26/h3-17,19-20,29-31,34-35,43,46H,18,21-22H2,1-2H3/t29-,30+,31-,34-,35-,41+/m0/s1
InChIKeyVJXFBSSDSFOTRA-ZZKZDBEHSA-N
XLogP6.55
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.21
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-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

(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653353
6-(3-chloro-4-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]isoindole-2-carboxamide
CID 4197254
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-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]isoindole-2-carboxamide
CID 6653151
2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5062968
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655177
6-[6-(4-hydroxy-3,5-dimethoxyphenyl)-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 3692973
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
3-[6-(3-bromo-4-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 5166500
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653051
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653062
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653125) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(C)cc4)C(=O)[C@@]23c2ccccc2)cc(Cl)c1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is VJXFBSSDSFOTRA-ZZKZDBEHSA-N. The full InChI is InChI=1S/C41H36ClN3O6/c1-23-13-15-27(16-14-23)43-45-38(48)31-21-30-28(17-18-29-34(30)39(49)44(37(29)47)22-24-9-5-3-6-10-24)35(25-19-32(42)36(46)33(20-25)51-2)41(31,40(45)50)26-11-7-4-8-12-26/h3-17,19-20,29-31,34-35,43,46H,18,21-22H2,1-2H3/t29-,30+,31-,34-,35-,41+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 702.21 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).