(3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H60N10O6S — CID 170929667

About (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170929667) has the molecular formula C53H60N10O6S and a molecular weight of 968.21 g/mol. Its IUPAC name is (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170929667
• Molecular Formula: C53H60N10O6S
• Molecular Weight: 968.21 g/mol
• Exact Mass: 967.46
• IUPAC Name: (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])([2H])Oc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C53H60N10O6S/c1-31-29-60(34-16-20-59(21-17-34)35-9-11-38-33(25-35)30-63(51(38)66)42-12-14-45(64)58-49(42)65)23-24-61(31)36-10-13-44(55-28-36)57-41-26-32(27-56-50(41)69-4)37-15-19-54-48(46(37)53(2,3)68)62-22-18-40-39-7-5-6-8-43(39)70-47(40)52(62)67/h9-11,13,15,19,25-28,31,34,42,68H,5-8,12,14,16-18,20-24,29-30H2,1-4H3,(H,55,57)(H,58,64,65)/t31-,42-/m0/s1/i4D3
• InChIKey: AGGOKFLJWGYZSI-RXFJGRKKSA-N
• XLogP: 6.60
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.21
LogP ≤ 5	6.60
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-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170929667) is (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])([2H])Oc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AGGOKFLJWGYZSI-RXFJGRKKSA-N. The full InChI is InChI=1S/C53H60N10O6S/c1-31-29-60(34-16-20-59(21-17-34)35-9-11-38-33(25-35)30-63(51(38)66)42-12-14-45(64)58-49(42)65)23-24-61(31)36-10-13-44(55-28-36)57-41-26-32(27-56-50(41)69-4)37-15-19-54-48(46(37)53(2,3)68)62-22-18-40-39-7-5-6-8-43(39)70-47(40)52(62)67/h9-11,13,15,19,25-28,31,34,42,68H,5-8,12,14,16-18,20-24,29-30H2,1-4H3,(H,55,57)(H,58,64,65)/t31-,42-/m0/s1/i4D3.

What are the key properties of (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 968.21 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[(3S)-4-[6-[[5-[3-(2-hydroxypropan-2-yl)-2-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)-4-pyridinyl]-2-(trideuteriomethoxy)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170929667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).