bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)

C107H142F2N20O8 — CID 157065256

About bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)

bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one) (PubChem CID 157065256) has the molecular formula C107H142F2N20O8 and a molecular weight of 1874.44 g/mol. Its IUPAC name is bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one).

Molecular Properties

• Compound Name: bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)
• PubChem CID: 157065256
• Molecular Formula: C107H142F2N20O8
• Molecular Weight: 1874.44 g/mol
• Exact Mass: 1873.13
• IUPAC Name: bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)
• SMILES: CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/2C22H29FN4O.3C21H28N4O2/c2*1-15(2)20(24)21(28)26-11-9-22(23,10-12-26)8-7-18-16-5-3-4-6-17(16)19-13-25-14-27(18)19;3*1-21(2,3)20(27)24-9-6-14(7-10-24)18(26)11-16-19-15(5-4-8-23-19)17-12-22-13-25(16)17/h2*3-6,13-15,18,20H,7-12,24H2,1-2H3;3*4-5,8,12-14,16,18,26H,6-7,9-11H2,1-3H3/t2*18?,20-;;;/m00.../s1
• InChIKey: ABUMFBJBHAFWJY-LRQUNTCASA-N
• XLogP: 15.74
• TPSA: 342.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.44
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)?

The IUPAC name of bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one) (CID 157065256) is bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one).

What is the SMILES notation for bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)?

The canonical SMILES for bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one) is CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)(C)C(=O)N1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.CC(C)[C@H](N)C(=O)N1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)?

The InChIKey is ABUMFBJBHAFWJY-LRQUNTCASA-N. The full InChI is InChI=1S/2C22H29FN4O.3C21H28N4O2/c2*1-15(2)20(24)21(28)26-11-9-22(23,10-12-26)8-7-18-16-5-3-4-6-17(16)19-13-25-14-27(18)19;3*1-21(2,3)20(27)24-9-6-14(7-10-24)18(26)11-16-19-15(5-4-8-23-19)17-12-22-13-25(16)17/h2*3-6,13-15,18,20H,7-12,24H2,1-2H3;3*4-5,8,12-14,16,18,26H,6-7,9-11H2,1-3H3/t2*18?,20-;;;/m00.../s1.

What are the key properties of bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one)?

bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one) has a molecular weight of 1874.44 g/mol, XLogP of 15.74, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-amino-1-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]-3-methylbutan-1-one);tris(1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one) is sourced from PubChem (CID 157065256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).