[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] propanoate

C34H29N5O6 — CID 58041818

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] propanoate

[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] propanoate (PubChem CID 58041818) has the molecular formula C34H29N5O6 and a molecular weight of 603.64 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] propanoate.

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] propanoate
• PubChem CID: 58041818
• Molecular Formula: C34H29N5O6
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.21
• 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] propanoate
• SMILES: CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1
• InChI: InChI=1S/C34H29N5O6/c1-4-30(41)45-28-12-11-27(24-17-35-38(2)18-24)36-31(28)22-7-5-21(6-8-22)13-14-34(16-29(40)37-33(34)43)20-39-19-23-9-10-25(44-3)15-26(23)32(39)42/h5-12,15,17-18H,4,16,19-20H2,1-3H3,(H,37,40,43)/t34-/m1/s1
• InChIKey: BYAUMGSMIAFCQE-UUWRZZSWSA-N
• XLogP: 3.51
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	3.51
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] propanoate?

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] propanoate (CID 58041818) 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] propanoate.

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] propanoate?

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] propanoate is CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1.

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] propanoate?

The InChIKey is BYAUMGSMIAFCQE-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H29N5O6/c1-4-30(41)45-28-12-11-27(24-17-35-38(2)18-24)36-31(28)22-7-5-21(6-8-22)13-14-34(16-29(40)37-33(34)43)20-39-19-23-9-10-25(44-3)15-26(23)32(39)42/h5-12,15,17-18H,4,16,19-20H2,1-3H3,(H,37,40,43)/t34-/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] propanoate?

[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] propanoate has a molecular weight of 603.64 g/mol, XLogP of 3.51, 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] propanoate is sourced from PubChem (CID 58041818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).