acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate

C53H64N8O8 — CID 158854492

About acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate

acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate (PubChem CID 158854492) has the molecular formula C53H64N8O8 and a molecular weight of 941.14 g/mol. Its IUPAC name is acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
• PubChem CID: 158854492
• Molecular Formula: C53H64N8O8
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.48
• IUPAC Name: acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
• SMILES: CC(=O)O.C[C@@H]1C(=O)NN=C2COc3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)[C@H](Cc5ccccc5)C4)cc3N21.C[C@@H]1C(=O)NN=C2COc3ccc([C@@H]4CCN[C@H](Cc5ccccc5)C4)cc3N21
• InChI: InChI=1S/C28H34N4O4.C23H26N4O2.C2H4O2/c1-18-26(33)30-29-25-17-35-24-11-10-20(16-23(24)32(18)25)21-12-13-31(27(34)36-28(2,3)4)22(15-21)14-19-8-6-5-7-9-19;1-15-23(28)26-25-22-14-29-21-8-7-17(13-20(21)27(15)22)18-9-10-24-19(12-18)11-16-5-3-2-4-6-16;1-2(3)4/h5-11,16,18,21-22H,12-15,17H2,1-4H3,(H,30,33);2-8,13,15,18-19,24H,9-12,14H2,1H3,(H,26,28);1H3,(H,3,4)/t18-,21-,22-;15-,18-,19-;/m11./s1
• InChIKey: VQWZCFAKXIZYAD-JNFOGXCISA-N
• XLogP: 7.33
• TPSA: 186.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The IUPAC name of acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate (CID 158854492) is acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate.

What is the SMILES notation for acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The canonical SMILES for acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate is CC(=O)O.C[C@@H]1C(=O)NN=C2COc3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)[C@H](Cc5ccccc5)C4)cc3N21.C[C@@H]1C(=O)NN=C2COc3ccc([C@@H]4CCN[C@H](Cc5ccccc5)C4)cc3N21.

What is the InChIKey of acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

The InChIKey is VQWZCFAKXIZYAD-JNFOGXCISA-N. The full InChI is InChI=1S/C28H34N4O4.C23H26N4O2.C2H4O2/c1-18-26(33)30-29-25-17-35-24-11-10-20(16-23(24)32(18)25)21-12-13-31(27(34)36-28(2,3)4)22(15-21)14-19-8-6-5-7-9-19;1-15-23(28)26-25-22-14-29-21-8-7-17(13-20(21)27(15)22)18-9-10-24-19(12-18)11-16-5-3-2-4-6-16;1-2(3)4/h5-11,16,18,21-22H,12-15,17H2,1-4H3,(H,30,33);2-8,13,15,18-19,24H,9-12,14H2,1H3,(H,26,28);1H3,(H,3,4)/t18-,21-,22-;15-,18-,19-;/m11./s1.

What are the key properties of acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate?

acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate has a molecular weight of 941.14 g/mol, XLogP of 7.33, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158854492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).