5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile

C43H39N5O7S — CID 170775316

IUPAC5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(C#N)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C43H39N5O7S/c1-56(52,53)35-11-3-29(4-12-35)36-14-5-30-24-28(26-44)2-13-37(30)41(36)55-34-9-7-33(8-10-34)54-23-22-46-18-20-47(21-19-46)32-6-15-38-31(25-32)27-48(43(38)51)39-16-17-40(49)45-42(39)50/h2-15,24-25,39H,16-23,27H2,1H3,(H,45,49,50)
InChIKeyROIRMPXMFJCHEG-UHFFFAOYSA-N
MW769.88 g/mol
LogP5.54
Rot. Bonds10

About 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile

5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile (PubChem CID 170775316) has the molecular formula C43H39N5O7S and a molecular weight of 769.88 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile
PubChem CID170775316
Molecular FormulaC43H39N5O7S
Molecular Weight769.88 g/mol
Exact Mass769.26
IUPAC Name5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(C#N)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C43H39N5O7S/c1-56(52,53)35-11-3-29(4-12-35)36-14-5-30-24-28(26-44)2-13-37(30)41(36)55-34-9-7-33(8-10-34)54-23-22-46-18-20-47(21-19-46)32-6-15-38-31(25-32)27-48(43(38)51)39-16-17-40(49)45-42(39)50/h2-15,24-25,39H,16-23,27H2,1H3,(H,45,49,50)
InChIKeyROIRMPXMFJCHEG-UHFFFAOYSA-N
XLogP5.54
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile?
The IUPAC name of 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile (CID 170775316) is 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile.
What is the SMILES notation for 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile?
The canonical SMILES for 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc3cc(C#N)ccc3c2Oc2ccc(OCCN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.
What is the InChIKey of 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile?
The InChIKey is ROIRMPXMFJCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N5O7S/c1-56(52,53)35-11-3-29(4-12-35)36-14-5-30-24-28(26-44)2-13-37(30)41(36)55-34-9-7-33(8-10-34)54-23-22-46-18-20-47(21-19-46)32-6-15-38-31(25-32)27-48(43(38)51)39-16-17-40(49)45-42(39)50/h2-15,24-25,39H,16-23,27H2,1H3,(H,45,49,50).
What are the key properties of 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile?
5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile has a molecular weight of 769.88 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile is sourced from PubChem (CID 170775316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).