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

C43H35N3O5 — CID 6659837

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C43H35N3O5/c1-43-34(40(49)46(42(43)51)28-13-6-3-7-14-28)24-33-31(38(43)37-30-15-9-8-10-25(30)16-23-35(37)47)21-22-32-36(33)41(50)45(39(32)48)29-19-17-27(18-20-29)44-26-11-4-2-5-12-26/h2-21,23,32-34,36,38,44,47H,22,24H2,1H3/t32-,33+,34-,36-,38+,43+/m0/s1
InChIKeyYVLLYFDXUCBQQQ-SWEXXUNQSA-N
MW673.77 g/mol
LogP7.72
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659837) has the molecular formula C43H35N3O5 and a molecular weight of 673.77 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6659837
Molecular FormulaC43H35N3O5
Molecular Weight673.77 g/mol
Exact Mass673.26
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12
InChIInChI=1S/C43H35N3O5/c1-43-34(40(49)46(42(43)51)28-13-6-3-7-14-28)24-33-31(38(43)37-30-15-9-8-10-25(30)16-23-35(37)47)21-22-32-36(33)41(50)45(39(32)48)29-19-17-27(18-20-29)44-26-11-4-2-5-12-26/h2-21,23,32-34,36,38,44,47H,22,24H2,1H3/t32-,33+,34-,36-,38+,43+/m0/s1
InChIKeyYVLLYFDXUCBQQQ-SWEXXUNQSA-N
XLogP7.72
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 57.72
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659845
(3aS,6R,6aS,9aR,10aS,10bR)-2-ethyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659811
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659826
2-benzyl-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197040
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659854
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655847
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659883
6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4200875
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660052
6-(4-hydroxynaphthalen-1-yl)-6a-methyl-2-(4-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5105462
2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4050372
2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5202022

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659837) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1c(O)ccc2ccccc12.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YVLLYFDXUCBQQQ-SWEXXUNQSA-N. The full InChI is InChI=1S/C43H35N3O5/c1-43-34(40(49)46(42(43)51)28-13-6-3-7-14-28)24-33-31(38(43)37-30-15-9-8-10-25(30)16-23-35(37)47)21-22-32-36(33)41(50)45(39(32)48)29-19-17-27(18-20-29)44-26-11-4-2-5-12-26/h2-21,23,32-34,36,38,44,47H,22,24H2,1H3/t32-,33+,34-,36-,38+,43+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-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-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 673.77 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).