tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C68H93N15O8 — CID 159649330

About tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 159649330) has the molecular formula C68H93N15O8 and a molecular weight of 1248.59 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

• Compound Name: tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
• PubChem CID: 159649330
• Molecular Formula: C68H93N15O8
• Molecular Weight: 1248.59 g/mol
• Exact Mass: 1247.73
• IUPAC Name: tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
• SMILES: CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(C)c1.CNC(=O)c1ccc(N2CCNCC2)c(C)c1.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12
• InChI: InChI=1S/C25H32N6O2.C18H27N3O3.C13H19N3O.C12H15N3O2/c1-17-13-19(24(32)26-2)6-7-21(17)30-11-9-29(10-12-30)16-18-14-20-23(27-15-18)31-8-4-3-5-22(31)25(33)28-20;1-13-12-14(16(22)19-5)6-7-15(13)20-8-10-21(11-9-20)17(23)24-18(2,3)4;1-10-9-11(13(17)14-2)3-4-12(10)16-7-5-15-6-8-16;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9/h6-7,13-15,22H,3-5,8-12,16H2,1-2H3,(H,26,32)(H,28,33);6-7,12H,8-11H2,1-5H3,(H,19,22);3-4,9,15H,5-8H2,1-2H3,(H,14,17);5-6,10,16H,1-4,7H2,(H,14,17)/t22-;;;10-/m0..0/s1
• InChIKey: MRJBTCLBJPYCEO-IPIIWQNCSA-N
• XLogP: 6.44
• TPSA: 252.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1248.59
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?

The IUPAC name of tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 159649330) is tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

What is the SMILES notation for tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?

The canonical SMILES for tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)c(C)c1.CNC(=O)c1ccc(N2CCNCC2)c(C)c1.O=C1Nc2cc(CO)cnc2N2CCCC[C@@H]12.

What is the InChIKey of tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?

The InChIKey is MRJBTCLBJPYCEO-IPIIWQNCSA-N. The full InChI is InChI=1S/C25H32N6O2.C18H27N3O3.C13H19N3O.C12H15N3O2/c1-17-13-19(24(32)26-2)6-7-21(17)30-11-9-29(10-12-30)16-18-14-20-23(27-15-18)31-8-4-3-5-22(31)25(33)28-20;1-13-12-14(16(22)19-5)6-7-15(13)20-8-10-21(11-9-20)17(23)24-18(2,3)4;1-10-9-11(13(17)14-2)3-4-12(10)16-7-5-15-6-8-16;16-7-8-5-9-11(13-6-8)15-4-2-1-3-10(15)12(17)14-9/h6-7,13-15,22H,3-5,8-12,16H2,1-2H3,(H,26,32)(H,28,33);6-7,12H,8-11H2,1-5H3,(H,19,22);3-4,9,15H,5-8H2,1-2H3,(H,14,17);5-6,10,16H,1-4,7H2,(H,14,17)/t22-;;;10-/m0..0/s1.

What are the key properties of tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?

tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 1248.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-methyl-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate;N,3-dimethyl-4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzamide;N,3-dimethyl-4-piperazin-1-ylbenzamide;(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 159649330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).