[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate

C35H31N5O6 — CID 58041771

About [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate (PubChem CID 58041771) has the molecular formula C35H31N5O6 and a molecular weight of 617.66 g/mol. Its IUPAC name is [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 58041771
• Molecular Formula: C35H31N5O6
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.23
• IUPAC Name: [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C35H31N5O6/c1-21(2)33(43)46-29-12-11-28(25-17-36-39(3)18-25)37-31(29)23-7-5-22(6-8-23)13-14-35(16-30(41)38-34(35)44)20-40-19-24-9-10-26(45-4)15-27(24)32(40)42/h5-12,15,17-18,21H,16,19-20H2,1-4H3,(H,38,41,44)/t35-/m1/s1
• InChIKey: VSACERRXYGXMCS-PGUFJCEWSA-N
• XLogP: 3.76
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate (CID 58041771) is [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate?

The InChIKey is VSACERRXYGXMCS-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H31N5O6/c1-21(2)33(43)46-29-12-11-28(25-17-36-39(3)18-25)37-31(29)23-7-5-22(6-8-23)13-14-35(16-30(41)38-34(35)44)20-40-19-24-9-10-26(45-4)15-27(24)32(40)42/h5-12,15,17-18,21H,16,19-20H2,1-4H3,(H,38,41,44)/t35-/m1/s1.

What are the key properties of [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate?

[2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate has a molecular weight of 617.66 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 58041771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).