(3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H61N11O6 — CID 170929322

About (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170929322) has the molecular formula C53H61N11O6 and a molecular weight of 951.16 g/mol. Its IUPAC name is (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170929322
• Molecular Formula: C53H61N11O6
• Molecular Weight: 951.16 g/mol
• Exact Mass: 950.50
• IUPAC Name: (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN([C@H]4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)[C@@H](C)C4)C[C@@H]3C)cn2)c1=O
• InChI: InChI=1S/C53H61N11O6/c1-31-20-36(13-15-60(31)37-6-8-40-34(21-37)29-64(50(40)68)43-9-11-47(66)57-49(43)67)59-16-17-61(32(2)27-59)38-7-10-46(55-26-38)56-42-22-35(28-58(5)51(42)69)39-12-14-54-48(41(39)30-65)63-19-18-62-44(52(63)70)23-33-24-53(3,4)25-45(33)62/h6-8,10,12,14,21-23,26,28,31-32,36,43,65H,9,11,13,15-20,24-25,27,29-30H2,1-5H3,(H,55,56)(H,57,66,67)/t31-,32-,36-,43-/m0/s1/i5D3
• InChIKey: DAALIPVPYFZEOW-VKSUFFLVSA-N
• XLogP: 4.99
• TPSA: 181.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.16
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170929322) is (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN([C@H]4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)[C@@H](C)C4)C[C@@H]3C)cn2)c1=O.

What is the InChIKey of (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DAALIPVPYFZEOW-VKSUFFLVSA-N. The full InChI is InChI=1S/C53H61N11O6/c1-31-20-36(13-15-60(31)37-6-8-40-34(21-37)29-64(50(40)68)43-9-11-47(66)57-49(43)67)59-16-17-61(32(2)27-59)38-7-10-46(55-26-38)56-42-22-35(28-58(5)51(42)69)39-12-14-54-48(41(39)30-65)63-19-18-62-44(52(63)70)23-33-24-53(3,4)25-45(33)62/h6-8,10,12,14,21-23,26,28,31-32,36,43,65H,9,11,13,15-20,24-25,27,29-30H2,1-5H3,(H,55,56)(H,57,66,67)/t31-,32-,36-,43-/m0/s1/i5D3.

What are the key properties of (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 951.16 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(2S,4S)-4-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170929322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).