2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate

C82H92N18O9 — CID 158278220

About 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate

2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate (PubChem CID 158278220) has the molecular formula C82H92N18O9 and a molecular weight of 1473.75 g/mol. Its IUPAC name is 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate.

Molecular Properties

• Compound Name: 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
• PubChem CID: 158278220
• Molecular Formula: C82H92N18O9
• Molecular Weight: 1473.75 g/mol
• Exact Mass: 1472.73
• IUPAC Name: 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
• SMILES: CN(C)CCCN(C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.CN(C)Cc1nc2cccc3c2n1CCNC3=O.COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(CN3CC4CC3CN4Cc3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C23H27N5O2.C23H25N5O.C23H24N4O5.C13H16N4O/c1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29;29-23-19-7-4-8-20-22(19)28(10-9-24-23)21(25-20)15-27-14-17-11-18(27)13-26(17)12-16-5-2-1-3-6-16;1-32-23(31)18(13-14-5-7-15(28)8-6-14)26-20(29)10-9-19-25-17-4-2-3-16-21(17)27(19)12-11-24-22(16)30;1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,24,29);1-8,17-18H,9-15H2,(H,24,29);2-8,18,28H,9-13H2,1H3,(H,24,30)(H,26,29);3-5H,6-8H2,1-2H3,(H,14,18)
• InChIKey: GJWNZVHBMJZZFC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 296.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1473.75
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?

The IUPAC name of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate (CID 158278220) is 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate.

What is the SMILES notation for 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?

The canonical SMILES for 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate is CN(C)CCCN(C)C(=O)c1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.CN(C)Cc1nc2cccc3c2n1CCNC3=O.COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(CN3CC4CC3CN4Cc3ccccc3)nc3cccc1c32.

What is the InChIKey of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?

The InChIKey is GJWNZVHBMJZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C23H25N5O.C23H24N4O5.C13H16N4O/c1-26(2)12-6-13-27(3)23(30)17-8-4-7-16(15-17)21-25-19-10-5-9-18-20(19)28(21)14-11-24-22(18)29;29-23-19-7-4-8-20-22(19)28(10-9-24-23)21(25-20)15-27-14-17-11-18(27)13-26(17)12-16-5-2-1-3-6-16;1-32-23(31)18(13-14-5-7-15(28)8-6-14)26-20(29)10-9-19-25-17-4-2-3-16-21(17)27(19)12-11-24-22(16)30;1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,24,29);1-8,17-18H,9-15H2,(H,24,29);2-8,18,28H,9-13H2,1H3,(H,24,30)(H,26,29);3-5H,6-8H2,1-2H3,(H,14,18).

What are the key properties of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?

2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate has a molecular weight of 1473.75 g/mol, XLogP of 6.87, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate is sourced from PubChem (CID 158278220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).