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

C45H37N3O6 — CID 6653978

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(C)cc5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1
InChIInChI=1S/C45H37N3O6/c1-25-12-17-30(18-13-25)46-48-42(52)37-24-36-33(22-23-34-38(36)43(53)47(41(34)51)31-19-14-27(15-20-31)26(2)49)39(45(37,44(48)54)29-9-4-3-5-10-29)35-21-16-28-8-6-7-11-32(28)40(35)50/h3-22,34,36-39,46,50H,23-24H2,1-2H3/t34-,36+,37-,38-,39+,45+/m0/s1
InChIKeyCOAIEBLHADKKKS-OAEMYVQOSA-N
MW715.81 g/mol
LogP7.25
Rot. Bonds6

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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 6653978) has the molecular formula C45H37N3O6 and a molecular weight of 715.81 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6653978
Molecular FormulaC45H37N3O6
Molecular Weight715.81 g/mol
Exact Mass715.27
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(C)cc5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1
InChIInChI=1S/C45H37N3O6/c1-25-12-17-30(18-13-25)46-48-42(52)37-24-36-33(22-23-34-38(36)43(53)47(41(34)51)31-19-14-27(15-20-31)26(2)49)39(45(37,44(48)54)29-9-4-3-5-10-29)35-21-16-28-8-6-7-11-32(28)40(35)50/h3-22,34,36-39,46,50H,23-24H2,1-2H3/t34-,36+,37-,38-,39+,45+/m0/s1
InChIKeyCOAIEBLHADKKKS-OAEMYVQOSA-N
XLogP7.25
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 57.25
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-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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

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

Launch Full Analysis

Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-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]-2-hydroxybenzoic acid
CID 6653995
[3-[6-(1-hydroxynaphthalen-2-yl)-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]phenyl]boronic acid
CID 5053687
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
2-(4-benzoylphenyl)-6-(2-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 4100376
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653750
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-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 6653988
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-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 6651167
(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-bromophenyl)-6-(2-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 6651919
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
2-(4-ethylphenyl)-6-(2-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 4641490
2-(4-benzoylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4155898

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-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 6653978) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(C)cc5)C(=O)[C@@]3(c3ccccc3)[C@H]4c3ccc4ccccc4c3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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 COAIEBLHADKKKS-OAEMYVQOSA-N. The full InChI is InChI=1S/C45H37N3O6/c1-25-12-17-30(18-13-25)46-48-42(52)37-24-36-33(22-23-34-38(36)43(53)47(41(34)51)31-19-14-27(15-20-31)26(2)49)39(45(37,44(48)54)29-9-4-3-5-10-29)35-21-16-28-8-6-7-11-32(28)40(35)50/h3-22,34,36-39,46,50H,23-24H2,1-2H3/t34-,36+,37-,38-,39+,45+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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 715.81 g/mol, XLogP of 7.25, 6 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-(4-acetylphenyl)-6-(1-hydroxynaphthalen-2-yl)-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 6653978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).