ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C89H109N25O12 — CID 159735479

About ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 159735479) has the molecular formula C89H109N25O12 and a molecular weight of 1721.01 g/mol. Its IUPAC name is ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 159735479
• Molecular Formula: C89H109N25O12
• Molecular Weight: 1721.01 g/mol
• Exact Mass: 1719.87
• IUPAC Name: ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: CCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.CCOC(=O)c1ccc(N2CCNCC2)nc1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.O=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12
• InChI: InChI=1S/C23H28N6O3.C22H27N7O2.C21H24N6O3.C12H17N3O2.C11H13N3O2/c1-2-32-23(31)17-5-6-20(24-14-17)28-10-8-27(9-11-28)15-16-12-18-21(25-13-16)29-7-3-4-19(29)22(30)26-18;1-23-21(30)16-4-5-19(24-13-16)28-9-7-27(8-10-28)14-15-11-17-20(25-12-15)29-6-2-3-18(29)22(31)26-17;28-20-17-2-1-5-27(17)19-16(24-20)10-14(11-23-19)13-25-6-8-26(9-7-25)18-4-3-15(12-22-18)21(29)30;1-2-17-12(16)10-3-4-11(14-9-10)15-7-5-13-6-8-15;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h5-6,12-14,19H,2-4,7-11,15H2,1H3,(H,26,30);4-5,11-13,18H,2-3,6-10,14H2,1H3,(H,23,30)(H,26,31);3-4,10-12,17H,1-2,5-9,13H2,(H,24,28)(H,29,30);3-4,9,13H,2,5-8H2,1H3;4-5,9,15H,1-3,6H2,(H,13,16)/t19-;18-;17-;;9-/m000.0/s1
• InChIKey: NBUAAHRQUWOHGY-PWSVJZMPSA-N
• XLogP: 5.56
• TPSA: 406.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.01
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 159735479) is ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is CCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.CCOC(=O)c1ccc(N2CCNCC2)nc1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.O=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.

What is the InChIKey of ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is NBUAAHRQUWOHGY-PWSVJZMPSA-N. The full InChI is InChI=1S/C23H28N6O3.C22H27N7O2.C21H24N6O3.C12H17N3O2.C11H13N3O2/c1-2-32-23(31)17-5-6-20(24-14-17)28-10-8-27(9-11-28)15-16-12-18-21(25-13-16)29-7-3-4-19(29)22(30)26-18;1-23-21(30)16-4-5-19(24-13-16)28-9-7-27(8-10-28)14-15-11-17-20(25-12-15)29-6-2-3-18(29)22(31)26-17;28-20-17-2-1-5-27(17)19-16(24-20)10-14(11-23-19)13-25-6-8-26(9-7-25)18-4-3-15(12-22-18)21(29)30;1-2-17-12(16)10-3-4-11(14-9-10)15-7-5-13-6-8-15;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8/h5-6,12-14,19H,2-4,7-11,15H2,1H3,(H,26,30);4-5,11-13,18H,2-3,6-10,14H2,1H3,(H,23,30)(H,26,31);3-4,10-12,17H,1-2,5-9,13H2,(H,24,28)(H,29,30);3-4,9,13H,2,5-8H2,1H3;4-5,9,15H,1-3,6H2,(H,13,16)/t19-;18-;17-;;9-/m000.0/s1.

What are the key properties of ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?

ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1721.01 g/mol, XLogP of 5.56, 17 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;ethyl 6-piperazin-1-ylpyridine-3-carboxylate;(6S)-11-(hydroxymethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one;N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide;6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159735479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).