3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N3O3 — CID 138577807

IUPAC3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCC5C[C@H](C4)N(Cc4ccccc4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O3/c32-26-11-10-25(27(33)29-26)31-17-22-13-20(8-9-24(22)28(31)34)21-7-6-19-12-23(14-21)30(16-19)15-18-4-2-1-3-5-18/h1-5,8-9,13,19,21,23,25H,6-7,10-12,14-17H2,(H,29,32,33)/t19?,21?,23-,25?/m1/s1
InChIKeyHVPCVKHKGOJLBT-VMZBZWKKSA-N
MW457.57 g/mol
LogP3.61
Rot. Bonds4

About 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138577807) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138577807
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCC5C[C@H](C4)N(Cc4ccccc4)C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O3/c32-26-11-10-25(27(33)29-26)31-17-22-13-20(8-9-24(22)28(31)34)21-7-6-19-12-23(14-21)30(16-19)15-18-4-2-1-3-5-18/h1-5,8-9,13,19,21,23,25H,6-7,10-12,14-17H2,(H,29,32,33)/t19?,21?,23-,25?/m1/s1
InChIKeyHVPCVKHKGOJLBT-VMZBZWKKSA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
(3R)-3-[6-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166778594
3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293460
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165091066
3-[6-[(5S)-6-ethyl-8-methyl-6,8-diazabicyclo[3.2.2]nonan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174005942
3-[6-[(6S)-6-[benzyl(methyl)amino]oxepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174005944
3-[6-[[(1R,4R,5R)-5-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719060
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-[6-(7-azaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178161571
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138577807) is 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCC5C[C@H](C4)N(Cc4ccccc4)C5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HVPCVKHKGOJLBT-VMZBZWKKSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-26-11-10-25(27(33)29-26)31-17-22-13-20(8-9-24(22)28(31)34)21-7-6-19-12-23(14-21)30(16-19)15-18-4-2-1-3-5-18/h1-5,8-9,13,19,21,23,25H,6-7,10-12,14-17H2,(H,29,32,33)/t19?,21?,23-,25?/m1/s1.
What are the key properties of 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 457.57 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6S)-7-benzyl-7-azabicyclo[4.2.1]nonan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138577807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).