3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione

C51H61N11O4 — CID 177301171

About 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177301171) has the molecular formula C51H61N11O4 and a molecular weight of 895.14 g/mol. Its IUPAC name is 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177301171
• Molecular Formula: C51H61N11O4
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.51
• IUPAC Name: 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])([2H])n1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN([C@@H](C)c7cc8c(-c9ccc(N)nc9)ccnc8n7C)CC6)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C51H61N11O4/c1-33(44-29-41-40(14-19-53-48(41)56(44)2)39-9-12-46(52)54-30-39)60-22-17-37(18-23-60)36-5-7-38(8-6-36)50(65)61-20-15-34(16-21-61)31-58-24-26-59(27-25-58)32-35-4-10-42-45(28-35)57(3)51(66)62(42)43-11-13-47(63)55-49(43)64/h4-10,12,14,19,28-30,33-34,37,43H,11,13,15-18,20-27,31-32H2,1-3H3,(H2,52,54)(H,55,63,64)/t33-,43?/m0/s1/i3D3
• InChIKey: XYSGRGNROZDRDD-YWYXDXBFSA-N
• XLogP: 5.46
• TPSA: 159.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione (CID 177301171) is 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione is [2H]C([2H])([2H])n1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN([C@@H](C)c7cc8c(-c9ccc(N)nc9)ccnc8n7C)CC6)cc5)CC4)CC3)cc21.

What is the InChIKey of 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XYSGRGNROZDRDD-YWYXDXBFSA-N. The full InChI is InChI=1S/C51H61N11O4/c1-33(44-29-41-40(14-19-53-48(41)56(44)2)39-9-12-46(52)54-30-39)60-22-17-37(18-23-60)36-5-7-38(8-6-36)50(65)61-20-15-34(16-21-61)31-58-24-26-59(27-25-58)32-35-4-10-42-45(28-35)57(3)51(66)62(42)43-11-13-47(63)55-49(43)64/h4-10,12,14,19,28-30,33-34,37,43H,11,13,15-18,20-27,31-32H2,1-3H3,(H2,52,54)(H,55,63,64)/t33-,43?/m0/s1/i3D3.

What are the key properties of 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 895.14 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[[1-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).