4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid

C35H32N2O7 — CID 6660069

IUPAC4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]31)[C@@H]2c1ccc(O)c2ccccc12
InChIInChI=1S/C35H32N2O7/c1-35-26(32(42)37(34(35)44)19-8-3-2-4-9-19)18-25-23(30(35)22-15-16-27(38)21-11-6-5-10-20(21)22)13-14-24-29(25)33(43)36(31(24)41)17-7-12-28(39)40/h2-6,8-11,13,15-16,24-26,29-30,38H,7,12,14,17-18H2,1H3,(H,39,40)/t24-,25+,26-,29-,30-,35+/m0/s1
InChIKeyIBJMIATVWAZQBJ-XLFILKDVSA-N
MW592.65 g/mol
LogP4.64
Rot. Bonds6

About 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid (PubChem CID 6660069) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid
PubChem CID6660069
Molecular FormulaC35H32N2O7
Molecular Weight592.65 g/mol
Exact Mass592.22
IUPAC Name4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]31)[C@@H]2c1ccc(O)c2ccccc12
InChIInChI=1S/C35H32N2O7/c1-35-26(32(42)37(34(35)44)19-8-3-2-4-9-19)18-25-23(30(35)22-15-16-27(38)21-11-6-5-10-20(21)22)13-14-24-29(25)33(43)36(31(24)41)17-7-12-28(39)40/h2-6,8-11,13,15-16,24-26,29-30,38H,7,12,14,17-18H2,1H3,(H,39,40)/t24-,25+,26-,29-,30-,35+/m0/s1
InChIKeyIBJMIATVWAZQBJ-XLFILKDVSA-N
XLogP4.64
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.64
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 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660040
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-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]butanoic acid
CID 6660107
2-benzyl-6-(4-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 4171634
4-[6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5048615
3-[(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6657902
6-[6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4062004
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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 6660064
methyl 6-(4-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4147530
(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)-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
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]benzoic acid
CID 6660074
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid?
The IUPAC name of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid (CID 6660069) is 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid.
What is the SMILES notation for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid?
The canonical SMILES for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]31)[C@@H]2c1ccc(O)c2ccccc12.
What is the InChIKey of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid?
The InChIKey is IBJMIATVWAZQBJ-XLFILKDVSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-35-26(32(42)37(34(35)44)19-8-3-2-4-9-19)18-25-23(30(35)22-15-16-27(38)21-11-6-5-10-20(21)22)13-14-24-29(25)33(43)36(31(24)41)17-7-12-28(39)40/h2-6,8-11,13,15-16,24-26,29-30,38H,7,12,14,17-18H2,1H3,(H,39,40)/t24-,25+,26-,29-,30-,35+/m0/s1.
What are the key properties of 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid?
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid has a molecular weight of 592.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-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]butanoic acid is sourced from PubChem (CID 6660069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).