4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile

C29H31ClN4O4 — CID 162769854

IUPAC4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H31ClN4O4/c1-28(11-10-25(35)32-27(28)37)34-18-21-20(26(34)36)6-4-9-24(21)38-17-5-14-33-15-12-29(19-31,13-16-33)22-7-2-3-8-23(22)30/h2-4,6-9H,5,10-18H2,1H3,(H,32,35,37)/t28-/m0/s1
InChIKeyGWRCXGYCDNWJQU-NDEPHWFRSA-N
MW535.04 g/mol
LogP3.82
Rot. Bonds7

About 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile

4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile (PubChem CID 162769854) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile
PubChem CID162769854
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C29H31ClN4O4/c1-28(11-10-25(35)32-27(28)37)34-18-21-20(26(34)36)6-4-9-24(21)38-17-5-14-33-15-12-29(19-31,13-16-33)22-7-2-3-8-23(22)30/h2-4,6-9H,5,10-18H2,1H3,(H,32,35,37)/t28-/m0/s1
InChIKeyGWRCXGYCDNWJQU-NDEPHWFRSA-N
XLogP3.82
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 53.82
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'}

Analyze 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
CID 146479975
4-(2-chlorophenyl)-1-[3-[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxypropyl]piperidine-4-carbonitrile
CID 162769937
(3S)-3-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione
CID 162769888
3-(7-methoxy-3-oxo-1H-isoindol-2-yl)-3-methylpiperidine-2,6-dione
CID 166507159
4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile
CID 146479850
2-[4-[[2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]-2-morpholin-4-ylacetonitrile
CID 163858471
ethane;3-methyl-3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163268043
methanamine;3-methyl-3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 91016325
3-[7-[3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146479746
ethane;2-(3-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163267686
3-[7-[4-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146479903
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile (CID 162769854) is 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile is C[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5Cl)CC4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile?
The InChIKey is GWRCXGYCDNWJQU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-28(11-10-25(35)32-27(28)37)34-18-21-20(26(34)36)6-4-9-24(21)38-17-5-14-33-15-12-29(19-31,13-16-33)22-7-2-3-8-23(22)30/h2-4,6-9H,5,10-18H2,1H3,(H,32,35,37)/t28-/m0/s1.
What are the key properties of 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile?
4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile has a molecular weight of 535.04 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162769854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).