(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione

C26H27N3O4 — CID 169201367

IUPAC(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccccc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1
InChIKeyHZXUBAMXBADXJI-NRFANRHFSA-N
MW445.52 g/mol
LogP2.37
Rot. Bonds3

About (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione

(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione (PubChem CID 169201367) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione
PubChem CID169201367
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccccc4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1
InChIKeyHZXUBAMXBADXJI-NRFANRHFSA-N
XLogP2.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione (CID 169201367) is (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4ccccc4)CC3)C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione?
The InChIKey is HZXUBAMXBADXJI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-22-9-8-21(24(31)27-22)29-15-19-18(25(29)32)6-7-20-23(19)33-16-26(20)10-12-28(13-11-26)14-17-4-2-1-3-5-17/h1-7,21H,8-16H2,(H,27,30,31)/t21-/m0/s1.
What are the key properties of (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione?
(3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione has a molecular weight of 445.52 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1'-benzyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione is sourced from PubChem (CID 169201367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).