3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H62ClN5O9S — CID 161078084

About 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 161078084) has the molecular formula C50H62ClN5O9S and a molecular weight of 944.59 g/mol. Its IUPAC name is 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 161078084
• Molecular Formula: C50H62ClN5O9S
• Molecular Weight: 944.59 g/mol
• Exact Mass: 943.40
• IUPAC Name: 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(Cc2ncc(Cl)c(Cc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCCOCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C50H62ClN5O9S/c1-32(2)65-45-29-39(34(5)26-37(45)28-47-52-30-41(51)42(53-47)27-36-10-6-7-13-46(36)66(60,61)33(3)4)35-16-19-55(20-17-35)18-9-21-62-22-23-63-24-25-64-44-12-8-11-38-40(44)31-56(50(38)59)43-14-15-48(57)54-49(43)58/h6-8,10-13,26,29-30,32-33,35,43H,9,14-25,27-28,31H2,1-5H3,(H,54,57,58)
• InChIKey: UFNXVISXPOHHQK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 166.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.59
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 161078084) is 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(Cc2ncc(Cl)c(Cc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCCOCCOCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UFNXVISXPOHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62ClN5O9S/c1-32(2)65-45-29-39(34(5)26-37(45)28-47-52-30-41(51)42(53-47)27-36-10-6-7-13-46(36)66(60,61)33(3)4)35-16-19-55(20-17-35)18-9-21-62-22-23-63-24-25-64-44-12-8-11-38-40(44)31-56(50(38)59)43-14-15-48(57)54-49(43)58/h6-8,10-13,26,29-30,32-33,35,43H,9,14-25,27-28,31H2,1-5H3,(H,54,57,58).

What are the key properties of 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 944.59 g/mol, XLogP of 7.03, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 161078084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).