3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine

C56H54N6O6 — CID 91101766

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine (PubChem CID 91101766) has the molecular formula C56H54N6O6 and a molecular weight of 907.08 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine.

Molecular Properties

• Compound Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine
• PubChem CID: 91101766
• Molecular Formula: C56H54N6O6
• Molecular Weight: 907.08 g/mol
• Exact Mass: 906.41
• IUPAC Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine
• SMILES: CN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O.COC(=O)C(c1c[nH]c2ccccc12)C(C(=O)OC)c1cn2c3c(cccc13)CCC2.NCc1ccccc1
• InChI: InChI=1S/C25H24N2O4.C24H21N3O2.C7H9N/c1-30-24(28)21(18-13-26-20-11-4-3-9-16(18)20)22(25(29)31-2)19-14-27-12-6-8-15-7-5-10-17(19)23(15)27;1-26-23(28)20(17-12-25-19-10-3-2-8-15(17)19)21(24(26)29)18-13-27-11-5-7-14-6-4-9-16(18)22(14)27;8-6-7-4-2-1-3-5-7/h3-5,7,9-11,13-14,21-22,26H,6,8,12H2,1-2H3;2-4,6,8-10,12-13,20-21,25H,5,7,11H2,1H3;1-5H,6,8H2
• InChIKey: IDPGIZCHTUGTBD-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 157.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.08
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine?

The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine (CID 91101766) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine.

What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine?

The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine is CN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O.COC(=O)C(c1c[nH]c2ccccc12)C(C(=O)OC)c1cn2c3c(cccc13)CCC2.NCc1ccccc1.

What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine?

The InChIKey is IDPGIZCHTUGTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4.C24H21N3O2.C7H9N/c1-30-24(28)21(18-13-26-20-11-4-3-9-16(18)20)22(25(29)31-2)19-14-27-12-6-8-15-7-5-10-17(19)23(15)27;1-26-23(28)20(17-12-25-19-10-3-2-8-15(17)19)21(24(26)29)18-13-27-11-5-7-14-6-4-9-16(18)22(14)27;8-6-7-4-2-1-3-5-7/h3-5,7,9-11,13-14,21-22,26H,6,8,12H2,1-2H3;2-4,6,8-10,12-13,20-21,25H,5,7,11H2,1H3;1-5H,6,8H2.

What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine?

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine has a molecular weight of 907.08 g/mol, XLogP of 9.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine is sourced from PubChem (CID 91101766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).