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

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

3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707978) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]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-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	170707978
Molecular Formula	C34H38N4O5
Molecular Weight	582.70 g/mol
Exact Mass	582.28
IUPAC Name	3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	COC[C@@H]1CC[C@@H](c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)C1
InChI	InChI=1S/C34H38N4O5/c1-42-20-22-2-4-23(15-22)30-9-5-24-14-21(3-8-29(24)35-30)17-37-13-12-27(19-37)43-26-6-7-28-25(16-26)18-38(34(28)41)31-10-11-32(39)36-33(31)40/h3,5-9,14,16,22-23,27,31H,2,4,10-13,15,17-20H2,1H3,(H,36,39,40)/t22-,23-,27+,31?/m1/s1
InChIKey	ZRBMXOLHCMZIHR-SPWWPEAASA-N
XLogP	4.18
TPSA	101.07 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
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-[(1R,3R)-3-(methoxymethyl)cyclopentyl]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-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707978) is 3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]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-[(1R,3R)-3-(methoxymethyl)cyclopentyl]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-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC[C@@H]1CC[C@@H](c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)C1.

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

The InChIKey is ZRBMXOLHCMZIHR-SPWWPEAASA-N. The full InChI is InChI=1S/C34H38N4O5/c1-42-20-22-2-4-23(15-22)30-9-5-24-14-21(3-8-29(24)35-30)17-37-13-12-27(19-37)43-26-6-7-28-25(16-26)18-38(34(28)41)31-10-11-32(39)36-33(31)40/h3,5-9,14,16,22-23,27,31H,2,4,10-13,15,17-20H2,1H3,(H,36,39,40)/t22-,23-,27+,31?/m1/s1.

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

3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 582.70 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-[(1R,3R)-3-(methoxymethyl)cyclopentyl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).