(4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione

C29H24BrNO3 — CID 139260038

About (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione

(4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione (PubChem CID 139260038) has the molecular formula C29H24BrNO3 and a molecular weight of 514.42 g/mol. Its IUPAC name is (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione
• PubChem CID: 139260038
• Molecular Formula: C29H24BrNO3
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.09
• IUPAC Name: (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione
• SMILES: O=C(C[C@H]1C=C2CCC[C@H]2C2C(=O)N(c3ccc(Br)cc3)C(=O)C21)c1cccc2ccccc12
• InChI: InChI=1S/C29H24BrNO3/c30-20-11-13-21(14-12-20)31-28(33)26-19(15-18-7-4-9-23(18)27(26)29(31)34)16-25(32)24-10-3-6-17-5-1-2-8-22(17)24/h1-3,5-6,8,10-15,19,23,26-27H,4,7,9,16H2/t19-,23-,26?,27?/m1/s1
• InChIKey: VQYAJYGSLZCUDR-CKJBZAQRSA-N
• XLogP: 6.34
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione?

The IUPAC name of (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione (CID 139260038) is (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione.

What is the SMILES notation for (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione?

The canonical SMILES for (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione is O=C(C[C@H]1C=C2CCC[C@H]2C2C(=O)N(c3ccc(Br)cc3)C(=O)C21)c1cccc2ccccc12.

What is the InChIKey of (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione?

The InChIKey is VQYAJYGSLZCUDR-CKJBZAQRSA-N. The full InChI is InChI=1S/C29H24BrNO3/c30-20-11-13-21(14-12-20)31-28(33)26-19(15-18-7-4-9-23(18)27(26)29(31)34)16-25(32)24-10-3-6-17-5-1-2-8-22(17)24/h1-3,5-6,8,10-15,19,23,26-27H,4,7,9,16H2/t19-,23-,26?,27?/m1/s1.

What are the key properties of (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione?

(4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione has a molecular weight of 514.42 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8aS)-2-(4-bromophenyl)-4-(2-naphthalen-1-yl-2-oxoethyl)-4,6,7,8,8a,8b-hexahydro-3aH-cyclopenta[e]isoindole-1,3-dione is sourced from PubChem (CID 139260038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).