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

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

3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170940503) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	170940503
Molecular Formula	C32H34N4O5
Molecular Weight	554.65 g/mol
Exact Mass	554.25
IUPAC Name	3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	NCc1ccc(COc2cccc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)c2)cc1
InChI	InChI=1S/C32H34N4O5/c33-16-21-4-6-22(7-5-21)20-40-25-3-1-2-23(14-25)17-35-13-12-27(19-35)41-26-8-9-28-24(15-26)18-36(32(28)39)29-10-11-30(37)34-31(29)38/h1-9,14-15,27,29H,10-13,16-20,33H2,(H,34,37,38)/t27-,29?/m0/s1
InChIKey	VCLQHWIDOWPYTL-BVOOQYFDSA-N
XLogP	3.14
TPSA	114.20 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.14
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-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170940503) is 3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]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-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1ccc(COc2cccc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)c2)cc1.

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

The InChIKey is VCLQHWIDOWPYTL-BVOOQYFDSA-N. The full InChI is InChI=1S/C32H34N4O5/c33-16-21-4-6-22(7-5-21)20-40-25-3-1-2-23(14-25)17-35-13-12-27(19-35)41-26-8-9-28-24(15-26)18-36(32(28)39)29-10-11-30(37)34-31(29)38/h1-9,14-15,27,29H,10-13,16-20,33H2,(H,34,37,38)/t27-,29?/m0/s1.

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

3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]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 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170940503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).