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

C46H40N4O5 — CID 6652693

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(Nc7ccccc7)cc6)C(=O)[C@@H]54)[C@H](c4ccc(O)c(C)c4)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C46H40N4O5/c1-27-13-16-33(17-14-27)48-50-43(53)38-26-37-35(41(29-15-24-39(51)28(2)25-29)46(38,45(50)55)30-9-5-3-6-10-30)22-23-36-40(37)44(54)49(42(36)52)34-20-18-32(19-21-34)47-31-11-7-4-8-12-31/h3-22,24-25,36-38,40-41,47-48,51H,23,26H2,1-2H3/t36-,37+,38-,40-,41-,46+/m0/s1
InChIKeyVPNTWUIYTVEVRS-HLWRFCGMSA-N
MW728.85 g/mol
LogP7.94
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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 6652693) has the molecular formula C46H40N4O5 and a molecular weight of 728.85 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6652693
Molecular FormulaC46H40N4O5
Molecular Weight728.85 g/mol
Exact Mass728.30
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(Nc7ccccc7)cc6)C(=O)[C@@H]54)[C@H](c4ccc(O)c(C)c4)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C46H40N4O5/c1-27-13-16-33(17-14-27)48-50-43(53)38-26-37-35(41(29-15-24-39(51)28(2)25-29)46(38,45(50)55)30-9-5-3-6-10-30)22-23-36-40(37)44(54)49(42(36)52)34-20-18-32(19-21-34)47-31-11-7-4-8-12-31/h3-22,24-25,36-38,40-41,47-48,51H,23,26H2,1-2H3/t36-,37+,38-,40-,41-,46+/m0/s1
InChIKeyVPNTWUIYTVEVRS-HLWRFCGMSA-N
XLogP7.94
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 57.94
H-Bond Donors ≤ 53
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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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

6-(4-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4199933
2-(4-acetylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5216041
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652687
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(3-fluoro-4-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 6652535
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6652675
6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4293575
(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-(4-acetylphenyl)-6-(3-ethoxy-4-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 4061994
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651616
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654047
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652775

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652693) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(c6ccc(Nc7ccccc7)cc6)C(=O)[C@@H]54)[C@H](c4ccc(O)c(C)c4)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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 VPNTWUIYTVEVRS-HLWRFCGMSA-N. The full InChI is InChI=1S/C46H40N4O5/c1-27-13-16-33(17-14-27)48-50-43(53)38-26-37-35(41(29-15-24-39(51)28(2)25-29)46(38,45(50)55)30-9-5-3-6-10-30)22-23-36-40(37)44(54)49(42(36)52)34-20-18-32(19-21-34)47-31-11-7-4-8-12-31/h3-22,24-25,36-38,40-41,47-48,51H,23,26H2,1-2H3/t36-,37+,38-,40-,41-,46+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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 728.85 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-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 6652693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).