3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide

C103H83N15O12S — CID 159941212

About 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide

3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide (PubChem CID 159941212) has the molecular formula C103H83N15O12S and a molecular weight of 1754.96 g/mol. Its IUPAC name is 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
• PubChem CID: 159941212
• Molecular Formula: C103H83N15O12S
• Molecular Weight: 1754.96 g/mol
• Exact Mass: 1753.61
• IUPAC Name: 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide
• SMILES: COc1ccc(Cn2nc(-c3cccc(N)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2nc(-c3cccc(NC(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
• InChI: InChI=1S/C37H29N5O4.C36H29N5O5S.C30H25N5O3/c1-46-29-17-15-25(16-18-29)23-42-34-32(31-30(22-38-34)36(44)41(37(31)45)20-19-24-9-4-2-5-10-24)33(40-42)27-13-8-14-28(21-27)39-35(43)26-11-6-3-7-12-26;1-46-28-17-15-25(16-18-28)23-41-34-32(31-30(22-37-34)35(42)40(36(31)43)20-19-24-9-4-2-5-10-24)33(38-41)26-11-8-12-27(21-26)39-47(44,45)29-13-6-3-7-14-29;1-38-23-12-10-20(11-13-23)18-35-28-26(27(33-35)21-8-5-9-22(31)16-21)25-24(17-32-28)29(36)34(30(25)37)15-14-19-6-3-2-4-7-19/h2-18,21-22H,19-20,23H2,1H3,(H,39,43);2-18,21-22,39H,19-20,23H2,1H3;2-13,16-17H,14-15,18,31H2,1H3
• InChIKey: OAXFZGAHIJHAFJ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 333.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.96
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?

The IUPAC name of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide (CID 159941212) is 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide is COc1ccc(Cn2nc(-c3cccc(N)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2nc(-c3cccc(NC(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.COc1ccc(Cn2nc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.

What is the InChIKey of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?

The InChIKey is OAXFZGAHIJHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O4.C36H29N5O5S.C30H25N5O3/c1-46-29-17-15-25(16-18-29)23-42-34-32(31-30(22-38-34)36(44)41(37(31)45)20-19-24-9-4-2-5-10-24)33(40-42)27-13-8-14-28(21-27)39-35(43)26-11-6-3-7-12-26;1-46-28-17-15-25(16-18-28)23-41-34-32(31-30(22-37-34)35(42)40(36(31)43)20-19-24-9-4-2-5-10-24)33(38-41)26-11-8-12-27(21-26)39-47(44,45)29-13-6-3-7-14-29;1-38-23-12-10-20(11-13-23)18-35-28-26(27(33-35)21-8-5-9-22(31)16-21)25-24(17-32-28)29(36)34(30(25)37)15-14-19-6-3-2-4-7-19/h2-18,21-22H,19-20,23H2,1H3,(H,39,43);2-18,21-22,39H,19-20,23H2,1H3;2-13,16-17H,14-15,18,31H2,1H3.

What are the key properties of 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide?

3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide has a molecular weight of 1754.96 g/mol, XLogP of 16.62, 26 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminophenyl)-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide;N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 159941212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).