(3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H60N10O6S — CID 174208328

About (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174208328) has the molecular formula C53H60N10O6S and a molecular weight of 965.19 g/mol. Its IUPAC name is (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174208328
• Molecular Formula: C53H60N10O6S
• Molecular Weight: 965.19 g/mol
• Exact Mass: 964.44
• IUPAC Name: (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)[C@H](C)C3)C[C@@H]2C)cn1
• InChI: InChI=1S/C53H60N10O6S/c1-30-23-35(16-19-60(30)36-9-11-39-34(24-36)29-63(52(39)67)43-12-14-46(65)58-50(43)66)59-21-22-61(31(2)28-59)37-10-13-45(55-27-37)57-42-25-33(26-56-51(42)69-4)38-15-18-54-49(47(38)32(3)64)62-20-17-41-40-7-5-6-8-44(40)70-48(41)53(62)68/h9-11,13,15,18,24-27,30-32,35,43,64H,5-8,12,14,16-17,19-23,28-29H2,1-4H3,(H,55,57)(H,58,65,66)/t30-,31+,32?,35?,43+/m1/s1
• InChIKey: DVZKJNXPVPAFER-QUZBVIGVSA-N
• XLogP: 6.82
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.19
LogP ≤ 5	6.82
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-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174208328) is (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ncc(-c2ccnc(N3CCc4c(sc5c4CCCC5)C3=O)c2C(C)O)cc1Nc1ccc(N2CCN(C3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)[C@H](C)C3)C[C@@H]2C)cn1.

What is the InChIKey of (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DVZKJNXPVPAFER-QUZBVIGVSA-N. The full InChI is InChI=1S/C53H60N10O6S/c1-30-23-35(16-19-60(30)36-9-11-39-34(24-36)29-63(52(39)67)43-12-14-46(65)58-50(43)66)59-21-22-61(31(2)28-59)37-10-13-45(55-27-37)57-42-25-33(26-56-51(42)69-4)38-15-18-54-49(47(38)32(3)64)62-20-17-41-40-7-5-6-8-44(40)70-48(41)53(62)68/h9-11,13,15,18,24-27,30-32,35,43,64H,5-8,12,14,16-17,19-23,28-29H2,1-4H3,(H,55,57)(H,58,65,66)/t30-,31+,32?,35?,43+/m1/s1.

What are the key properties of (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 965.19 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(2R)-4-[(3S)-4-[6-[[5-[3-(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]-2-methylpiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174208328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).