3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H36N4O5 — CID 170708462

About 3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708462) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-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-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170708462
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CC(c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)CCO1
• InChI: InChI=1S/C33H36N4O5/c1-20-14-23(11-13-41-20)29-7-3-22-15-21(2-6-28(22)34-29)17-36-12-10-26(19-36)42-25-4-5-27-24(16-25)18-37(33(27)40)30-8-9-31(38)35-32(30)39/h2-7,15-16,20,23,26,30H,8-14,17-19H2,1H3,(H,35,38,39)/t20-,23?,26+,30?/m1/s1
• InChIKey: QNYBGUNOLZSCMG-XMYSOZRRSA-N
• XLogP: 3.93
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2R)-2-methyloxan-4-yl]quinolin-6-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-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708462) is 3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-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-[(2R)-2-methyloxan-4-yl]quinolin-6-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-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CC(c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)CCO1.

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

The InChIKey is QNYBGUNOLZSCMG-XMYSOZRRSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-20-14-23(11-13-41-20)29-7-3-22-15-21(2-6-28(22)34-29)17-36-12-10-26(19-36)42-25-4-5-27-24(16-25)18-37(33(27)40)30-8-9-31(38)35-32(30)39/h2-7,15-16,20,23,26,30H,8-14,17-19H2,1H3,(H,35,38,39)/t20-,23?,26+,30?/m1/s1.

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

3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 568.67 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-[(2R)-2-methyloxan-4-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).