4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile

C27H28N4O4 — CID 177017709

IUPAC4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
SMILESCc1c(C2(O)CCN(Cc3ccc(C#N)cc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H28N4O4/c1-17-21-16-31(23-8-9-24(32)29-25(23)33)26(34)20(21)6-7-22(17)27(35)10-12-30(13-11-27)15-19-4-2-18(14-28)3-5-19/h2-7,23,35H,8-13,15-16H2,1H3,(H,29,32,33)
InChIKeyAGKDOVZWWFKAKB-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.11
Rot. Bonds4

About 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile

4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile (PubChem CID 177017709) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
PubChem CID177017709
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
SMILESCc1c(C2(O)CCN(Cc3ccc(C#N)cc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C27H28N4O4/c1-17-21-16-31(23-8-9-24(32)29-25(23)33)26(34)20(21)6-7-22(17)27(35)10-12-30(13-11-27)15-19-4-2-18(14-28)3-5-19/h2-7,23,35H,8-13,15-16H2,1H3,(H,29,32,33)
InChIKeyAGKDOVZWWFKAKB-UHFFFAOYSA-N
XLogP2.11
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177017756
3-[6-(1-benzyl-4-hydroxypiperidin-4-yl)-5-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293497
4-[[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
CID 177175099
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[1'-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170279639
3-[2-[1-[(4-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175020
4-[[7-(2,6-dioxopiperidin-3-yl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-1'-yl]methyl]-N,N-dimethylbenzamide
CID 169201456
3-[2-[4-hydroxy-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175125
3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170278911
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540
3-[13-[(4-cyclopropyloxyphenyl)methyl]-15-ethyl-10-hydroxy-5-oxo-4,13-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7-trien-4-yl]piperidine-2,6-dione
CID 177018197
4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 137379043

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile (CID 177017709) is 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile is Cc1c(C2(O)CCN(Cc3ccc(C#N)cc3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile?
The InChIKey is AGKDOVZWWFKAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-21-16-31(23-8-9-24(32)29-25(23)33)26(34)20(21)6-7-22(17)27(35)10-12-30(13-11-27)15-19-4-2-18(14-28)3-5-19/h2-7,23,35H,8-13,15-16H2,1H3,(H,29,32,33).
What are the key properties of 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 177017709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).