2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile

C42H44ClN9O4 — CID 169022605

IUPAC2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)c(Cl)c2)nn(Cc2ccc(N3CCN(CCN4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c1C
InChIInChI=1S/C42H44ClN9O4/c1-27-28(2)51(46-39(27)30-8-9-31(25-44)34(43)24-30)26-29-6-10-32(11-7-29)49-20-16-47(17-21-49)14-15-48-18-22-50(23-19-48)35-5-3-4-33-38(35)42(56)52(41(33)55)36-12-13-37(53)45-40(36)54/h3-11,24,36H,12-23,26H2,1-2H3,(H,45,53,54)
InChIKeyJDYKDMRNRQGKJT-UHFFFAOYSA-N
MW774.33 g/mol
LogP4.09
Rot. Bonds9

About 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile

2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile (PubChem CID 169022605) has the molecular formula C42H44ClN9O4 and a molecular weight of 774.33 g/mol. Its IUPAC name is 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile
PubChem CID169022605
Molecular FormulaC42H44ClN9O4
Molecular Weight774.33 g/mol
Exact Mass773.32
IUPAC Name2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)c(Cl)c2)nn(Cc2ccc(N3CCN(CCN4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c1C
InChIInChI=1S/C42H44ClN9O4/c1-27-28(2)51(46-39(27)30-8-9-31(25-44)34(43)24-30)26-29-6-10-32(11-7-29)49-20-16-47(17-21-49)14-15-48-18-22-50(23-19-48)35-5-3-4-33-38(35)42(56)52(41(33)55)36-12-13-37(53)45-40(36)54/h3-11,24,36H,12-23,26H2,1-2H3,(H,45,53,54)
InChIKeyJDYKDMRNRQGKJT-UHFFFAOYSA-N
XLogP4.09
TPSA138.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile (CID 169022605) is 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)c(Cl)c2)nn(Cc2ccc(N3CCN(CCN4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)c1C.
What is the InChIKey of 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile?
The InChIKey is JDYKDMRNRQGKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN9O4/c1-27-28(2)51(46-39(27)30-8-9-31(25-44)34(43)24-30)26-29-6-10-32(11-7-29)49-20-16-47(17-21-49)14-15-48-18-22-50(23-19-48)35-5-3-4-33-38(35)42(56)52(41(33)55)36-12-13-37(53)45-40(36)54/h3-11,24,36H,12-23,26H2,1-2H3,(H,45,53,54).
What are the key properties of 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile has a molecular weight of 774.33 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]methyl]-4,5-dimethylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 169022605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).