(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H25N3O4 — CID 175124711

IUPAC(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(OC4(NCc5ccccc5)CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H25N3O4/c28-21-10-9-20(22(29)26-21)27-15-17-13-18(7-8-19(17)23(27)30)31-24(11-4-12-24)25-14-16-5-2-1-3-6-16/h1-3,5-8,13,20,25H,4,9-12,14-15H2,(H,26,28,29)/t20-/m0/s1
InChIKeyDCWCIHWYNRVFFY-FQEVSTJZSA-N
MW419.48 g/mol
LogP2.50
Rot. Bonds6

About (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175124711) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175124711
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(OC4(NCc5ccccc5)CCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H25N3O4/c28-21-10-9-20(22(29)26-21)27-15-17-13-18(7-8-19(17)23(27)30)31-24(11-4-12-24)25-14-16-5-2-1-3-6-16/h1-3,5-8,13,20,25H,4,9-12,14-15H2,(H,26,28,29)/t20-/m0/s1
InChIKeyDCWCIHWYNRVFFY-FQEVSTJZSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(3S,4S)-3-(benzylamino)oxan-4-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296752
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-phenylacetamide
CID 166426637
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[6-[(3R,4R)-4-(benzylamino)-1-cyclopropylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169012612
3-[6-[(3S,4S)-4-(benzylamino)-1-ethylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168961894
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
CID 166468834
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
CID 166469154

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175124711) is (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(OC4(NCc5ccccc5)CCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DCWCIHWYNRVFFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-21-10-9-20(22(29)26-21)27-15-17-13-18(7-8-19(17)23(27)30)31-24(11-4-12-24)25-14-16-5-2-1-3-6-16/h1-3,5-8,13,20,25H,4,9-12,14-15H2,(H,26,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 419.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[1-(benzylamino)cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175124711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).