methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

C36H31Cl2N3O9 — CID 6654347

IUPACmethyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]3c2ccc(OC)cc2O)C1=O
InChIInChI=1S/C36H31Cl2N3O9/c1-48-19-7-4-17(5-8-19)36-25(32(44)41(34(36)46)39-27-13-6-18(37)14-26(27)38)16-24-21(30(36)22-10-9-20(49-2)15-28(22)42)11-12-23-29(24)33(45)40(31(23)43)35(47)50-3/h4-11,13-15,23-25,29-30,39,42H,12,16H2,1-3H3/t23-,24+,25-,29-,30+,36+/m0/s1
InChIKeyYDWFJBRMMLBDSD-BEGJSFTASA-N
MW720.56 g/mol
LogP5.47
Rot. Bonds6

About methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 6654347) has the molecular formula C36H31Cl2N3O9 and a molecular weight of 720.56 g/mol. Its IUPAC name is methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
PubChem CID6654347
Molecular FormulaC36H31Cl2N3O9
Molecular Weight720.56 g/mol
Exact Mass719.14
IUPAC Namemethyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]3c2ccc(OC)cc2O)C1=O
InChIInChI=1S/C36H31Cl2N3O9/c1-48-19-7-4-17(5-8-19)36-25(32(44)41(34(36)46)39-27-13-6-18(37)14-26(27)38)16-24-21(30(36)22-10-9-20(49-2)15-28(22)42)11-12-23-29(24)33(45)40(31(23)43)35(47)50-3/h4-11,13-15,23-25,29-30,39,42H,12,16H2,1-3H3/t23-,24+,25-,29-,30+,36+/m0/s1
InChIKeyYDWFJBRMMLBDSD-BEGJSFTASA-N
XLogP5.47
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate with MolForge

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Related Compounds

methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654461
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-2-hydroxy-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654353
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3465551
methyl 8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4576213
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 5015755
methyl 8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4131533
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6655051
8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3682379
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654452
methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6655525
methyl 8-(2,4-dichloroanilino)-6-(3-ethoxy-4-hydroxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3563213
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3512553

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 6654347) is methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]3c2ccc(OC)cc2O)C1=O.
What is the InChIKey of methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
The InChIKey is YDWFJBRMMLBDSD-BEGJSFTASA-N. The full InChI is InChI=1S/C36H31Cl2N3O9/c1-48-19-7-4-17(5-8-19)36-25(32(44)41(34(36)46)39-27-13-6-18(37)14-26(27)38)16-24-21(30(36)22-10-9-20(49-2)15-28(22)42)11-12-23-29(24)33(45)40(31(23)43)35(47)50-3/h4-11,13-15,23-25,29-30,39,42H,12,16H2,1-3H3/t23-,24+,25-,29-,30+,36+/m0/s1.
What are the key properties of methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 720.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 6654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).