2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione

C52H56N10O7S — CID 170929294

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 170929294) has the molecular formula C52H56N10O7S and a molecular weight of 965.15 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 170929294
• Molecular Formula: C52H56N10O7S
• Molecular Weight: 965.15 g/mol
• Exact Mass: 964.41
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione
• SMILES: COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2[C@@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1
• InChI: InChI=1S/C52H56N10O7S/c1-29-28-59(32-15-19-58(20-16-32)33-8-10-38-39(25-33)51(67)62(50(38)66)41-11-13-44(64)57-48(41)65)22-23-60(29)34-9-12-43(54-27-34)56-40-24-31(26-55-49(40)69-3)35-14-18-53-47(45(35)30(2)63)61-21-17-37-36-6-4-5-7-42(36)70-46(37)52(61)68/h8-10,12,14,18,24-27,29-30,32,41,63H,4-7,11,13,15-17,19-23,28H2,1-3H3,(H,54,56)(H,57,64,65)/t29-,30+,41?/m0/s1
• InChIKey: CCSPYYULMNTETO-UVJMRJJMSA-N
• XLogP: 6.07
• TPSA: 193.74 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	965.15
LogP ≤ 5	6.07
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-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione (CID 170929294) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione is COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2[C@@H](C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C[C@@H]2C)cn1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione?

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

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 965.15 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[(3S)-4-[6-[[5-[3-[(1R)-1-hydroxyethyl]-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]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170929294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).