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

C32H33N5O5 — CID 170708173

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

3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708173) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170708173
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(N7CCCCC7=O)ccc6c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H33N5O5/c38-29-11-9-27(31(40)34-29)37-18-22-16-23(6-7-25(22)32(37)41)42-24-12-14-35(19-24)17-20-4-8-26-21(15-20)5-10-28(33-26)36-13-2-1-3-30(36)39/h4-8,10,15-16,24,27H,1-3,9,11-14,17-19H2,(H,34,38,40)/t24-,27?/m0/s1
• InChIKey: XNWQHNXGRIBFPC-BXXZMZEQSA-N
• XLogP: 3.17
• TPSA: 112.15 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	567.65
LogP ≤ 5	3.17
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-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708173) is 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(N7CCCCC7=O)ccc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XNWQHNXGRIBFPC-BXXZMZEQSA-N. The full InChI is InChI=1S/C32H33N5O5/c38-29-11-9-27(31(40)34-29)37-18-22-16-23(6-7-25(22)32(37)41)42-24-12-14-35(19-24)17-20-4-8-26-21(15-20)5-10-28(33-26)36-13-2-1-3-30(36)39/h4-8,10,15-16,24,27H,1-3,9,11-14,17-19H2,(H,34,38,40)/t24-,27?/m0/s1.

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

3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 567.65 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).