2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione

C30H33N3O5 — CID 149326479

About 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 149326479) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 149326479
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: COC1CC2CCC(C1)N2Cc1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1
• InChI: InChI=1S/C30H33N3O5/c1-38-23-13-20-9-10-21(14-23)32(20)17-19-7-5-18(6-8-19)16-31-25-4-2-3-24-28(25)30(37)33(29(24)36)26-12-11-22(34)15-27(26)35/h2-8,20-21,23,26,31H,9-17H2,1H3
• InChIKey: YBLWKMHPQZWUGX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione (CID 149326479) is 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione is COC1CC2CCC(C1)N2Cc1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is YBLWKMHPQZWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-38-23-13-20-9-10-21(14-23)32(20)17-19-7-5-18(6-8-19)16-31-25-4-2-3-24-28(25)30(37)33(29(24)36)26-12-11-22(34)15-27(26)35/h2-8,20-21,23,26,31H,9-17H2,1H3.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 515.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 149326479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).