2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C104H97N19O11 — CID 91529896

About 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91529896) has the molecular formula C104H97N19O11 and a molecular weight of 1789.04 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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 91529896
• Molecular Formula: C104H97N19O11
• Molecular Weight: 1789.04 g/mol
• Exact Mass: 1787.76
• 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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: C=C(C)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(C#Cc3ccccc3)nc3cccc1c32.O=C1NCCn2c(COCc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C19H20N4O.C19H17N3O2.C18H17N3O3.C18H17N3O2.C18H13N3O.C12H13N3O2/c1-22(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;1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;1-11(2)23-10-12-6-7-15(24-12)17-20-14-5-3-4-13-16(14)21(17)9-8-19-18(13)22;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;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;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2-9H,10-13H2,1H3,(H,20,24);2-10H,11-12H2,1H3,(H,20,23);3-7H,1,8-10H2,2H3,(H,19,22);1-8H,9-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-4H,5-7H2,1H3,(H,13,16)/b;10-7+
• InChIKey: HYYRDVFGLRVKMR-OGCILFTESA-N
• XLogP: 14.06
• TPSA: 334.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.04
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91529896) is 2-[[benzyl(methyl)amino]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=C(C)OCc1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCNC4=O)cc1.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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is HYYRDVFGLRVKMR-OGCILFTESA-N. The full InChI is InChI=1S/C19H20N4O.C19H17N3O2.C18H17N3O3.C18H17N3O2.C18H13N3O.C12H13N3O2/c1-22(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;1-24-14-8-5-13(6-9-14)7-10-17-21-16-4-2-3-15-18(16)22(17)12-11-20-19(15)23;1-11(2)23-10-12-6-7-15(24-12)17-20-14-5-3-4-13-16(14)21(17)9-8-19-18(13)22;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;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;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2-9H,10-13H2,1H3,(H,20,24);2-10H,11-12H2,1H3,(H,20,23);3-7H,1,8-10H2,2H3,(H,19,22);1-8H,9-12H2,(H,19,22);1-8H,11-12H2,(H,19,22);2-4H,5-7H2,1H3,(H,13,16)/b;10-7+;;;;.

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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1789.04 g/mol, XLogP of 14.06, 17 rotatable bonds, 6 hydrogen bond donors, and 24 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;2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-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-[5-(prop-1-en-2-yloxymethyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91529896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).