2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione

C52H56N10O7S — CID 170929404

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione (PubChem CID 170929404) has the molecular formula C52H56N10O7S and a molecular weight of 968.17 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 170929404
• Molecular Formula: C52H56N10O7S
• Molecular Weight: 968.17 g/mol
• Exact Mass: 967.42
• IUPAC Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
• SMILES: [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN([C@@H]4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)[C@@H](C)C4)C[C@@H]3C)cn2)c1=O
• InChI: InChI=1S/C52H56N10O7S/c1-29-22-32(15-18-59(29)33-8-10-38-39(24-33)50(67)62(49(38)66)42-11-13-45(64)56-48(42)65)58-20-21-60(30(2)26-58)34-9-12-44(54-25-34)55-41-23-31(27-57(3)51(41)68)35-14-17-53-47(40(35)28-63)61-19-16-37-36-6-4-5-7-43(36)70-46(37)52(61)69/h8-10,12,14,17,23-25,27,29-30,32,42,63H,4-7,11,13,15-16,18-22,26,28H2,1-3H3,(H,54,55)(H,56,64,65)/t29-,30-,32+,42-/m0/s1/i3D3
• InChIKey: KZCCZDYHDPQHQA-QOHXMUDTSA-N
• XLogP: 5.19
• TPSA: 193.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.17
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione (CID 170929404) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione is [2H]C([2H])([2H])n1cc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN([C@@H]4CCN(c5ccc6c(c5)C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)[C@@H](C)C4)C[C@@H]3C)cn2)c1=O.

What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione?

The InChIKey is KZCCZDYHDPQHQA-QOHXMUDTSA-N. The full InChI is InChI=1S/C52H56N10O7S/c1-29-22-32(15-18-59(29)33-8-10-38-39(24-33)50(67)62(49(38)66)42-11-13-45(64)56-48(42)65)58-20-21-60(30(2)26-58)34-9-12-44(54-25-34)55-41-23-31(27-57(3)51(41)68)35-14-17-53-47(40(35)28-63)61-19-16-37-36-6-4-5-7-43(36)70-46(37)52(61)69/h8-10,12,14,17,23-25,27,29-30,32,42,63H,4-7,11,13,15-16,18-22,26,28H2,1-3H3,(H,54,55)(H,56,64,65)/t29-,30-,32+,42-/m0/s1/i3D3.

What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione?

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione has a molecular weight of 968.17 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S,4R)-4-[(3S)-4-[6-[[5-[3-(hydroxymethyl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-oxo-1-(trideuteriomethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170929404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).