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

C32H34N4O5 — CID 170708179

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

(3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708179) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170708179
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCOCC7)ccc6c5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H34N4O5/c37-30-8-7-29(31(38)34-30)36-18-23-16-24(3-4-26(23)32(36)39)41-25-9-12-35(19-25)17-20-1-5-28-22(15-20)2-6-27(33-28)21-10-13-40-14-11-21/h1-6,15-16,21,25,29H,7-14,17-19H2,(H,34,37,38)/t25-,29-/m0/s1
• InChIKey: FHZIGKMHOAWTLH-SVEHJYQDSA-N
• XLogP: 3.54
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.54
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 (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708179) is (3S)-3-[6-[(3S)-1-[[2-(oxan-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 (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5ccc6nc(C7CCOCC7)ccc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is FHZIGKMHOAWTLH-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-30-8-7-29(31(38)34-30)36-18-23-16-24(3-4-26(23)32(36)39)41-25-9-12-35(19-25)17-20-1-5-28-22(15-20)2-6-27(33-28)21-10-13-40-14-11-21/h1-6,15-16,21,25,29H,7-14,17-19H2,(H,34,37,38)/t25-,29-/m0/s1.

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

(3S)-3-[6-[(3S)-1-[[2-(oxan-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 554.65 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(3S)-1-[[2-(oxan-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 170708179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).