(3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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

C33H34N2O5S — CID 51359250

IUPAC(3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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(C5CCCCC5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C33H34N2O5S/c1-20-14-16-23(17-15-20)41(39,40)34-19-27-29-26(32(37)35(33(29)38)22-10-3-2-4-11-22)18-28(36)30(27)31(34)25-13-7-9-21-8-5-6-12-24(21)25/h5-9,12-17,22,26-27,29-31H,2-4,10-11,18-19H2,1H3/t26-,27-,29-,30-,31-/m0/s1
InChIKeyXWHNSJZIPGSKFG-ZZPXSOBZSA-N
MW570.71 g/mol
LogP5.03
Rot. Bonds4

About (3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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-cyclohexyl-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 51359250) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is (3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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-cyclohexyl-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 CID51359250
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Name(3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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(C5CCCCC5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C33H34N2O5S/c1-20-14-16-23(17-15-20)41(39,40)34-19-27-29-26(32(37)35(33(29)38)22-10-3-2-4-11-22)18-28(36)30(27)31(34)25-13-7-9-21-8-5-6-12-24(21)25/h5-9,12-17,22,26-27,29-31H,2-4,10-11,18-19H2,1H3/t26-,27-,29-,30-,31-/m0/s1
InChIKeyXWHNSJZIPGSKFG-ZZPXSOBZSA-N
XLogP5.03
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.03
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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 51359250) is (3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C5CCCCC5)C(=O)[C@H]4CC(=O)[C@H]3[C@@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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 XWHNSJZIPGSKFG-ZZPXSOBZSA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-20-14-16-23(17-15-20)41(39,40)34-19-27-29-26(32(37)35(33(29)38)22-10-3-2-4-11-22)18-28(36)30(27)31(34)25-13-7-9-21-8-5-6-12-24(21)25/h5-9,12-17,22,26-27,29-31H,2-4,10-11,18-19H2,1H3/t26-,27-,29-,30-,31-/m0/s1.
What are the key properties of (3aS,5aR,6R,8aR,8bR)-2-cyclohexyl-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-cyclohexyl-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 570.71 g/mol, XLogP of 5.03, 4 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-cyclohexyl-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 51359250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).