2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C127H118N22O14 — CID 158983440

About 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158983440) has the molecular formula C127H118N22O14 and a molecular weight of 2176.48 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158983440
• Molecular Formula: C127H118N22O14
• Molecular Weight: 2176.48 g/mol
• Exact Mass: 2174.92
• IUPAC Name: 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: C.C.C=[N+]([O-])c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCCC4=O)cc1.O=C1NCCn2c(/C=C/c3ccccc3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C20H18N2O2.C19H20N4O.C18H17N3O2.C18H15N3O.C18H13N3O.C17H15N3O4.C15H12N4O3.2CH4/c1-24-15-10-7-14(8-11-15)9-12-19-21-17-5-2-4-16-18(23)6-3-13-22(19)20(16)17;1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;2*22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;1-18(21)12-6-5-11(22-12)14-17-10-4-2-3-9-13(10)19(14)8-7-16-15(9)20;;/h2,4-5,7-12H,3,6,13H2,1H3;2-9H,10-13H2,1H3,(H,20,24);1-8H,9-12H2,(H,19,22);1-10H,11-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);2-6H,1,7-8H2,(H,16,20);2*1H4/b12-9+;;;10-9+
• InChIKey: JPGVRYYYJVIWMO-NRQRGPMWSA-N
• XLogP: 19.49
• TPSA: 416.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.48
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158983440) is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C.C.C=[N+]([O-])c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CC(=O)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCCC4=O)cc1.O=C1NCCn2c(/C=C/c3ccccc3)nc3cccc1c32.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32.

What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is JPGVRYYYJVIWMO-NRQRGPMWSA-N. The full InChI is InChI=1S/C20H18N2O2.C19H20N4O.C18H17N3O2.C18H15N3O.C18H13N3O.C17H15N3O4.C15H12N4O3.2CH4/c1-24-15-10-7-14(8-11-15)9-12-19-21-17-5-2-4-16-18(23)6-3-13-22(19)20(16)17;1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24;22-18-14-7-4-8-15-17(14)21(10-9-19-18)16(20-15)12-23-11-13-5-2-1-3-6-13;2*22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13;1-10(21)23-9-11-5-6-14(24-11)16-19-13-4-2-3-12-15(13)20(16)8-7-18-17(12)22;1-18(21)12-6-5-11(22-12)14-17-10-4-2-3-9-13(10)19(14)8-7-16-15(9)20;;/h2,4-5,7-12H,3,6,13H2,1H3;2-9H,10-13H2,1H3,(H,20,24);1-8H,9-12H2,(H,19,22);1-10H,11-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-6H,7-9H2,1H3,(H,18,22);2-6H,1,7-8H2,(H,16,20);2*1H4/b12-9+;;;10-9+;;;;;.

What are the key properties of 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 2176.48 g/mol, XLogP of 19.49, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methanimine oxide;[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]methyl acetate;2-[(E)-2-phenylethenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylethynyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(phenylmethoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158983440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).