ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C77H78N14O8 — CID 161463378

About ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 161463378) has the molecular formula C77H78N14O8 and a molecular weight of 1327.56 g/mol. Its IUPAC name is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 161463378
• Molecular Formula: C77H78N14O8
• Molecular Weight: 1327.56 g/mol
• Exact Mass: 1326.61
• IUPAC Name: ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.Cn1cccc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C21H22N4O3.C21H21N3O3.C20H21N3O.C15H14N4O/c26-15-6-4-14(5-7-15)10-11-22-19(27)9-8-18-24-17-3-1-2-16-20(17)25(18)13-12-23-21(16)28;1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-2-14-6-8-15(9-7-14)10-11-18-22-17-5-3-4-16-19(17)23(18)13-12-21-20(16)24;1-18-8-3-6-12(18)14-17-11-5-2-4-10-13(11)19(14)9-7-16-15(10)20/h1-7,26H,8-13H2,(H,22,27)(H,23,28);3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);3-9H,2,10-13H2,1H3,(H,21,24);2-6,8H,7,9H2,1H3,(H,16,20)
• InChIKey: WCCJZWURWRZRPQ-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 268.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1327.56
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 161463378) is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-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 ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.Cn1cccc1-c1nc2cccc3c2n1CCNC3=O.O=C(CCc1nc2cccc3c2n1CCNC3=O)NCCc1ccc(O)cc1.

What is the InChIKey of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is WCCJZWURWRZRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C21H21N3O3.C20H21N3O.C15H14N4O/c26-15-6-4-14(5-7-15)10-11-22-19(27)9-8-18-24-17-3-1-2-16-20(17)25(18)13-12-23-21(16)28;1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-2-14-6-8-15(9-7-14)10-11-18-22-17-5-3-4-16-19(17)23(18)13-12-21-20(16)24;1-18-8-3-6-12(18)14-17-11-5-2-4-10-13(11)19(14)9-7-16-15(10)20/h1-7,26H,8-13H2,(H,22,27)(H,23,28);3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);3-9H,2,10-13H2,1H3,(H,21,24);2-6,8H,7,9H2,1H3,(H,16,20).

What are the key properties of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-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 1327.56 g/mol, XLogP of 9.43, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[2-(4-hydroxyphenyl)ethyl]-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide;2-(1-methylpyrrol-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 161463378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).