3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H29N5O4 — CID 174197896

About 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174197896) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174197896
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=N/C=C\c1c(CN2CC[C@@H](Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)c[nH]c1C
• InChI: InChI=1S/C26H29N5O4/c1-16-21(7-9-27-2)18(12-28-16)13-30-10-8-20(15-30)35-19-3-4-22-17(11-19)14-31(26(22)34)23-5-6-24(32)29-25(23)33/h3-4,7,9,11-12,20,23,28H,2,5-6,8,10,13-15H2,1H3,(H,29,32,33)/b9-7-/t20-,23?/m1/s1
• InChIKey: KGASFSHXRVJVEU-RZVIUCBDSA-N
• XLogP: 2.41
• TPSA: 107.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174197896) is 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=N/C=C\c1c(CN2CC[C@@H](Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)c[nH]c1C.

What is the InChIKey of 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KGASFSHXRVJVEU-RZVIUCBDSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-16-21(7-9-27-2)18(12-28-16)13-30-10-8-20(15-30)35-19-3-4-22-17(11-19)14-31(26(22)34)23-5-6-24(32)29-25(23)33/h3-4,7,9,11-12,20,23,28H,2,5-6,8,10,13-15H2,1H3,(H,29,32,33)/b9-7-/t20-,23?/m1/s1.

What are the key properties of 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 475.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R)-1-[[5-methyl-4-[(Z)-2-(methylideneamino)ethenyl]-1H-pyrrol-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).