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

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

3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708296) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]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-[(1S,3R)-3-hydroxycyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	170708296
Molecular Formula	C32H34N4O5
Molecular Weight	554.65 g/mol
Exact Mass	554.25
IUPAC Name	3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]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([C@H]7CC[C@@H](O)C7)ccc6c5)C4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C32H34N4O5/c37-23-4-2-21(14-23)28-8-3-20-13-19(1-7-27(20)33-28)16-35-12-11-25(18-35)41-24-5-6-26-22(15-24)17-36(32(26)40)29-9-10-30(38)34-31(29)39/h1,3,5-8,13,15,21,23,25,29,37H,2,4,9-12,14,16-18H2,(H,34,38,39)/t21-,23+,25-,29?/m0/s1
InChIKey	XQGWHIOVJZGSLS-NHMFUFTFSA-N
XLogP	3.28
TPSA	112.07 Å²
H-Bond Donors	2
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	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1S,3R)-3-hydroxycyclopentyl]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-[(1S,3R)-3-hydroxycyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708296) is 3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]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-[(1S,3R)-3-hydroxycyclopentyl]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-[(1S,3R)-3-hydroxycyclopentyl]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([C@H]7CC[C@@H](O)C7)ccc6c5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XQGWHIOVJZGSLS-NHMFUFTFSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-23-4-2-21(14-23)28-8-3-20-13-19(1-7-27(20)33-28)16-35-12-11-25(18-35)41-24-5-6-26-22(15-24)17-36(32(26)40)29-9-10-30(38)34-31(29)39/h1,3,5-8,13,15,21,23,25,29,37H,2,4,9-12,14,16-18H2,(H,34,38,39)/t21-,23+,25-,29?/m0/s1.

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

3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]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 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-[(1S,3R)-3-hydroxycyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).