(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione

C34H30N2O5S — CID 51359249

IUPAC(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C34H30N2O5S/c1-21-14-16-24(17-15-21)42(40,41)36-20-28-30-27(33(38)35(34(30)39)19-22-8-3-2-4-9-22)18-29(37)31(28)32(36)26-13-7-11-23-10-5-6-12-25(23)26/h2-17,27-28,30-32H,18-20H2,1H3/t27-,28-,30-,31-,32-/m0/s1
InChIKeyXKFIXDPVFCQAEF-JPQUJUHESA-N
MW578.69 g/mol
LogP4.90
Rot. Bonds5

About (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione

(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione (PubChem CID 51359249) has the molecular formula C34H30N2O5S and a molecular weight of 578.69 g/mol. Its IUPAC name is (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione.

Molecular Properties

Compound Name(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione
PubChem CID51359249
Molecular FormulaC34H30N2O5S
Molecular Weight578.69 g/mol
Exact Mass578.19
IUPAC Name(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C34H30N2O5S/c1-21-14-16-24(17-15-21)42(40,41)36-20-28-30-27(33(38)35(34(30)39)19-22-8-3-2-4-9-22)18-29(37)31(28)32(36)26-13-7-11-23-10-5-6-12-25(23)26/h2-17,27-28,30-32H,18-20H2,1H3/t27-,28-,30-,31-,32-/m0/s1
InChIKeyXKFIXDPVFCQAEF-JPQUJUHESA-N
XLogP4.90
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione?
The IUPAC name of (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione (CID 51359249) is (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione.
What is the SMILES notation for (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione?
The canonical SMILES for (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione is Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione?
The InChIKey is XKFIXDPVFCQAEF-JPQUJUHESA-N. The full InChI is InChI=1S/C34H30N2O5S/c1-21-14-16-24(17-15-21)42(40,41)36-20-28-30-27(33(38)35(34(30)39)19-22-8-3-2-4-9-22)18-29(37)31(28)32(36)26-13-7-11-23-10-5-6-12-25(23)26/h2-17,27-28,30-32H,18-20H2,1H3/t27-,28-,30-,31-,32-/m0/s1.
What are the key properties of (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione?
(3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione has a molecular weight of 578.69 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,8aR,8bR)-2-benzyl-7-(4-methylphenyl)sulfonyl-6-naphthalen-1-yl-4,5a,6,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-e]isoindole-1,3,5-trione is sourced from PubChem (CID 51359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).