N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C45H48ClN7O6 — CID 162438584

About N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 162438584) has the molecular formula C45H48ClN7O6 and a molecular weight of 818.38 g/mol. Its IUPAC name is N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 162438584
• Molecular Formula: C45H48ClN7O6
• Molecular Weight: 818.38 g/mol
• Exact Mass: 817.34
• IUPAC Name: N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC(CCCC#CNC(=O)c1ccc(N2CCN(CC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)COc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C45H48ClN7O6/c1-30(29-59-35-14-11-33(27-47)37(46)26-35)6-3-2-4-19-48-42(55)32-9-12-34(13-10-32)51-24-22-50(23-25-51)28-31-17-20-52(21-18-31)38-8-5-7-36-41(38)45(58)53(44(36)57)39-15-16-40(54)49-43(39)56/h5,7-14,26,30-31,39H,2-3,6,15-18,20-25,28-29H2,1H3,(H,48,55)(H,49,54,56)
• InChIKey: GMMBGKIEAWUDMF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 155.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.38
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 162438584) is N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC(CCCC#CNC(=O)c1ccc(N2CCN(CC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)COc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is GMMBGKIEAWUDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN7O6/c1-30(29-59-35-14-11-33(27-47)37(46)26-35)6-3-2-4-19-48-42(55)32-9-12-34(13-10-32)51-24-22-50(23-25-51)28-31-17-20-52(21-18-31)38-8-5-7-36-41(38)45(58)53(44(36)57)39-15-16-40(54)49-43(39)56/h5,7-14,26,30-31,39H,2-3,6,15-18,20-25,28-29H2,1H3,(H,48,55)(H,49,54,56).

What are the key properties of N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 818.38 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(3-chloro-4-cyanophenoxy)-6-methylhept-1-ynyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 162438584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).