2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione

C54H60N10O7S — CID 170929518

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione (PubChem CID 170929518) has the molecular formula C54H60N10O7S and a molecular weight of 993.20 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 170929518
• Molecular Formula: C54H60N10O7S
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.44
• IUPAC Name: 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione
• SMILES: COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)[C@@H](C)C3)C[C@@H]2C)cn1
• InChI: InChI=1S/C54H60N10O7S/c1-30-24-33(17-20-61(30)34-10-12-39-40(26-34)52(68)64(51(39)67)42-13-15-45(65)59-49(42)66)60-22-23-62(31(2)29-60)35-11-14-44(56-28-35)58-41-25-32(27-57-50(41)71-5)36-16-19-55-48(46(36)54(3,4)70)63-21-18-38-37-8-6-7-9-43(37)72-47(38)53(63)69/h10-12,14,16,19,25-28,30-31,33,42,70H,6-9,13,15,17-18,20-24,29H2,1-5H3,(H,56,58)(H,59,65,66)/t30-,31-,33?,42-/m0/s1
• InChIKey: GMZXCPGKOSCWFJ-LMNVIOJMSA-N
• XLogP: 6.63
• TPSA: 193.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.20
LogP ≤ 5	6.63
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)-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-methoxy-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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione (CID 170929518) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-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)-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-methoxy-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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione is COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)[C@@H](C)C3)C[C@@H]2C)cn1.

What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione?

The InChIKey is GMZXCPGKOSCWFJ-LMNVIOJMSA-N. The full InChI is InChI=1S/C54H60N10O7S/c1-30-24-33(17-20-61(30)34-10-12-39-40(26-34)52(68)64(51(39)67)42-13-15-45(65)59-49(42)66)60-22-23-62(31(2)29-60)35-11-14-44(56-28-35)58-41-25-32(27-57-50(41)71-5)36-16-19-55-48(46(36)54(3,4)70)63-21-18-38-37-8-6-7-9-43(37)72-47(38)53(63)69/h10-12,14,16,19,25-28,30-31,33,42,70H,6-9,13,15,17-18,20-24,29H2,1-5H3,(H,56,58)(H,59,65,66)/t30-,31-,33?,42-/m0/s1.

What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[(2S)-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-methoxy-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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione has a molecular weight of 993.20 g/mol, XLogP of 6.63, 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)-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-methoxy-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-2-methylpiperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170929518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).