4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile

C31H33N5O3 — CID 146479768

IUPAC4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile
SMILESN#Cc1ccc(C2(C#N)CCN(CCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C31H33N5O3/c32-19-22-8-10-24(11-9-22)31(21-33)14-17-35(18-15-31)16-3-1-2-5-23-6-4-7-25-26(23)20-36(30(25)39)27-12-13-28(37)34-29(27)38/h4,6-11,27H,1-3,5,12-18,20H2,(H,34,37,38)
InChIKeyBFTIDAXNCSXGGT-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.59
Rot. Bonds8

About 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile

4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile (PubChem CID 146479768) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile
PubChem CID146479768
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile
SMILESN#Cc1ccc(C2(C#N)CCN(CCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C31H33N5O3/c32-19-22-8-10-24(11-9-22)31(21-33)14-17-35(18-15-31)16-3-1-2-5-23-6-4-7-25-26(23)20-36(30(25)39)27-12-13-28(37)34-29(27)38/h4,6-11,27H,1-3,5,12-18,20H2,(H,34,37,38)
InChIKeyBFTIDAXNCSXGGT-UHFFFAOYSA-N
XLogP3.59
TPSA117.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-4-(2,4,6-trimethylphenyl)piperidine-4-carbonitrile
CID 146479765
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162769858
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[5-(5-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146480005
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile (CID 146479768) is 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile is N#Cc1ccc(C2(C#N)CCN(CCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile?
The InChIKey is BFTIDAXNCSXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c32-19-22-8-10-24(11-9-22)31(21-33)14-17-35(18-15-31)16-3-1-2-5-23-6-4-7-25-26(23)20-36(30(25)39)27-12-13-28(37)34-29(27)38/h4,6-11,27H,1-3,5,12-18,20H2,(H,34,37,38).
What are the key properties of 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile?
4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile has a molecular weight of 523.64 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperidine-4-carbonitrile is sourced from PubChem (CID 146479768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).