3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H27N3O4 — CID 170940573

IUPAC3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ccccc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H27N3O4/c32-26-10-9-25(27(33)29-26)31-16-21-14-22(7-8-24(21)28(31)34)35-23-11-12-30(17-23)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25H,9-12,15-17H2,(H,29,32,33)/t23-,25?/m0/s1
InChIKeyAVYZFVKFPMJKTA-LFQPHHBNSA-N
MW469.54 g/mol
LogP3.25
Rot. Bonds5

About 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170940573) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170940573
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ccccc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H27N3O4/c32-26-10-9-25(27(33)29-26)31-16-21-14-22(7-8-24(21)28(31)34)35-23-11-12-30(17-23)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25H,9-12,15-17H2,(H,29,32,33)/t23-,25?/m0/s1
InChIKeyAVYZFVKFPMJKTA-LFQPHHBNSA-N
XLogP3.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174196984
3-[3-oxo-6-[(3R)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708311
3-[6-[(3S)-1-[[2-(methylamino)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708071
(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174197860
3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174288854
3-[3-oxo-6-[1-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707831
3-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708173
(3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708179
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
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
3-[6-[(3S)-1-[[2-[(3aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707752
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170940573) is 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ccccc6c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AVYZFVKFPMJKTA-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-26-10-9-25(27(33)29-26)31-16-21-14-22(7-8-24(21)28(31)34)35-23-11-12-30(17-23)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25H,9-12,15-17H2,(H,29,32,33)/t23-,25?/m0/s1.
What are the key properties of 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 469.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170940573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).