3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H52N8O6S — CID 176596313

About 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176596313) has the molecular formula C45H52N8O6S and a molecular weight of 833.03 g/mol. Its IUPAC name is 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176596313
• Molecular Formula: C45H52N8O6S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.37
• IUPAC Name: 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCC5(CC4)CN(Cc4cccc(S(=O)(=O)N6CCC(Cc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H52N8O6S/c54-40-12-11-38(43(56)48-40)52-27-33-24-35(9-10-37(33)44(52)57)50-20-16-45(17-21-50)28-49(29-45)26-31-4-3-7-36(22-31)60(58,59)51-18-14-30(15-19-51)23-39-46-25-32-8-13-41(55)53(42(32)47-39)34-5-1-2-6-34/h3-4,7-10,13,22,24-25,30,34,38H,1-2,5-6,11-12,14-21,23,26-29H2,(H,48,54,56)
• InChIKey: IOSPJRTVCJVNHT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 158.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176596313) is 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCC5(CC4)CN(Cc4cccc(S(=O)(=O)N6CCC(Cc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IOSPJRTVCJVNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N8O6S/c54-40-12-11-38(43(56)48-40)52-27-33-24-35(9-10-37(33)44(52)57)50-20-16-45(17-21-50)28-49(29-45)26-31-4-3-7-36(22-31)60(58,59)51-18-14-30(15-19-51)23-39-46-25-32-8-13-41(55)53(42(32)47-39)34-5-1-2-6-34/h3-4,7-10,13,22,24-25,30,34,38H,1-2,5-6,11-12,14-21,23,26-29H2,(H,48,54,56).

What are the key properties of 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 833.03 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-yl]sulfonylphenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176596313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).