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

C36H42N4O6 — CID 176797607

About (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-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 176797607) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-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: 176797607
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COC(C)(C)[C@@H]1CN(Cc2ccc3nc(C4CCOCC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C36H42N4O6/c1-36(2,44-3)28-20-39(18-22-4-8-30-24(16-22)5-9-29(37-30)23-12-14-45-15-13-23)21-32(28)46-26-6-7-27-25(17-26)19-40(35(27)43)31-10-11-33(41)38-34(31)42/h4-9,16-17,23,28,31-32H,10-15,18-21H2,1-3H3,(H,38,41,42)/t28-,31+,32-/m1/s1
• InChIKey: AFFHKGLXUNLXDG-FZPFXXBJSA-N
• XLogP: 4.19
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.19
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 (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176797607) is (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC(C)(C)[C@@H]1CN(Cc2ccc3nc(C4CCOCC4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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 AFFHKGLXUNLXDG-FZPFXXBJSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-36(2,44-3)28-20-39(18-22-4-8-30-24(16-22)5-9-29(37-30)23-12-14-45-15-13-23)21-32(28)46-26-6-7-27-25(17-26)19-40(35(27)43)31-10-11-33(41)38-34(31)42/h4-9,16-17,23,28,31-32H,10-15,18-21H2,1-3H3,(H,38,41,42)/t28-,31+,32-/m1/s1.

What are the key properties of (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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,4R)-4-(2-methoxypropan-2-yl)-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 626.75 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(3S,4R)-4-(2-methoxypropan-2-yl)-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 176797607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).