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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C101H106N18O8 — CID 90863620

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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 90863620) has the molecular formula C101H106N18O8 and a molecular weight of 1700.08 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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 90863620
• Molecular Formula: C101H106N18O8
• Molecular Weight: 1700.08 g/mol
• Exact Mass: 1698.84
• 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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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.Cc1ccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)cc1.Cn1cccc1-c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc3cccc1c32
• InChI: InChI=1S/C23H26N4O.C22H24N4O2.C21H21N3O3.C20H21N3O.C15H14N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26;1-15-5-7-16(8-6-15)11-12-23-20(27)10-9-19-25-18-4-2-3-17-21(18)26(19)14-13-24-22(17)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/h3-9H,1-2,10-16H2,(H,24,28);2-8H,9-14H2,1H3,(H,23,27)(H,24,28);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: DAXREHYYOAFLKZ-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 298.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.08
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 90863620) 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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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.Cc1ccc(CCNC(=O)CCc2nc3cccc4c3n2CCNC4=O)cc1.Cn1cccc1-c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc3cccc1c32.

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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is DAXREHYYOAFLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C22H24N4O2.C21H21N3O3.C20H21N3O.C15H14N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26;1-15-5-7-16(8-6-15)11-12-23-20(27)10-9-19-25-18-4-2-3-17-21(18)26(19)14-13-24-22(17)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/h3-9H,1-2,10-16H2,(H,24,28);2-8H,9-14H2,1H3,(H,23,27)(H,24,28);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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1700.08 g/mol, XLogP of 13.19, 21 rotatable bonds, 6 hydrogen bond donors, and 20 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-methylphenyl)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;2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 90863620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).