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

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

3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708166) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)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-(oxetan-3-yloxymethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	170708166
Molecular Formula	C31H32N4O6
Molecular Weight	556.62 g/mol
Exact Mass	556.23
IUPAC Name	3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)quinolin-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(COC7COC7)ccc6c5)C4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C31H32N4O6/c36-29-8-7-28(30(37)33-29)35-14-21-12-23(4-5-26(21)31(35)38)41-24-9-10-34(15-24)13-19-1-6-27-20(11-19)2-3-22(32-27)16-40-25-17-39-18-25/h1-6,11-12,24-25,28H,7-10,13-18H2,(H,33,36,37)/t24-,28?/m0/s1
InChIKey	YUGUDJBBHDZCFB-ZZDYIDRTSA-N
XLogP	2.56
TPSA	110.30 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)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-(oxetan-3-yloxymethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708166) is 3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)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-(oxetan-3-yloxymethyl)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-(oxetan-3-yloxymethyl)quinolin-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(COC7COC7)ccc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is YUGUDJBBHDZCFB-ZZDYIDRTSA-N. The full InChI is InChI=1S/C31H32N4O6/c36-29-8-7-28(30(37)33-29)35-14-21-12-23(4-5-26(21)31(35)38)41-24-9-10-34(15-24)13-19-1-6-27-20(11-19)2-3-22(32-27)16-40-25-17-39-18-25/h1-6,11-12,24-25,28H,7-10,13-18H2,(H,33,36,37)/t24-,28?/m0/s1.

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

3-[6-[(3S)-1-[[2-(oxetan-3-yloxymethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 556.62 g/mol, XLogP of 2.56, 8 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-(oxetan-3-yloxymethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).