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

C31H33N5O5 — CID 170707886

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

3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707886) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-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-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170707886
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCOCC7)ncc6c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H33N5O5/c37-28-6-5-27(30(38)34-28)36-17-22-14-23(2-3-25(22)31(36)39)41-24-7-10-35(18-24)16-19-1-4-26-21(13-19)15-32-29(33-26)20-8-11-40-12-9-20/h1-4,13-15,20,24,27H,5-12,16-18H2,(H,34,37,38)/t24-,27?/m0/s1
• InChIKey: SAEBCQUOZNLRRH-BXXZMZEQSA-N
• XLogP: 2.94
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(oxan-4-yl)quinazolin-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-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707886) is 3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-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-(oxan-4-yl)quinazolin-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-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCOCC7)ncc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is SAEBCQUOZNLRRH-BXXZMZEQSA-N. The full InChI is InChI=1S/C31H33N5O5/c37-28-6-5-27(30(38)34-28)36-17-22-14-23(2-3-25(22)31(36)39)41-24-7-10-35(18-24)16-19-1-4-26-21(13-19)15-32-29(33-26)20-8-11-40-12-9-20/h1-4,13-15,20,24,27H,5-12,16-18H2,(H,34,37,38)/t24-,27?/m0/s1.

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

3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 555.64 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).