3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H32N6O5 — CID 178140140

About 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178140140) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178140140
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COCc1cc(-c2ncc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)n2C)ccn1
• InChI: InChI=1S/C29H32N6O5/c1-33-21(13-31-27(33)18-7-9-30-20(11-18)17-39-2)15-34-10-8-23(16-34)40-22-3-4-24-19(12-22)14-35(29(24)38)25-5-6-26(36)32-28(25)37/h3-4,7,9,11-13,23,25H,5-6,8,10,14-17H2,1-2H3,(H,32,36,37)/t23-,25?/m0/s1
• InChIKey: IWSRVGKUZUONPG-LFQPHHBNSA-N
• XLogP: 2.04
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178140140) is 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COCc1cc(-c2ncc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)n2C)ccn1.

What is the InChIKey of 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IWSRVGKUZUONPG-LFQPHHBNSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-33-21(13-31-27(33)18-7-9-30-20(11-18)17-39-2)15-34-10-8-23(16-34)40-22-3-4-24-19(12-22)14-35(29(24)38)25-5-6-26(36)32-28(25)37/h3-4,7,9,11-13,23,25H,5-6,8,10,14-17H2,1-2H3,(H,32,36,37)/t23-,25?/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 544.61 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-[2-(methoxymethyl)-4-pyridinyl]-3-methylimidazol-4-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178140140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).