N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C44H48ClN7O6 — CID 168856316

About N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 168856316) has the molecular formula C44H48ClN7O6 and a molecular weight of 806.36 g/mol. Its IUPAC name is N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 168856316
• Molecular Formula: C44H48ClN7O6
• Molecular Weight: 806.36 g/mol
• Exact Mass: 805.34
• IUPAC Name: N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: C[C@H]1C[C@@H](NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC[C@@H]1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H48ClN7O6/c1-27-22-31(5-12-39(27)58-34-9-4-30(25-46)37(45)24-34)47-41(54)29-2-6-32(7-3-29)51-20-18-49(19-21-51)26-28-14-16-50(17-15-28)33-8-10-35-36(23-33)44(57)52(43(35)56)38-11-13-40(53)48-42(38)55/h2-4,6-10,23-24,27-28,31,38-39H,5,11-22,26H2,1H3,(H,47,54)(H,48,53,55)/t27-,31-,38?,39-/m0/s1
• InChIKey: WEAZRQZKBKWNGZ-WWKLKYCTSA-N
• XLogP: 5.02
• TPSA: 155.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.36
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 168856316) is N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is C[C@H]1C[C@@H](NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC[C@@H]1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is WEAZRQZKBKWNGZ-WWKLKYCTSA-N. The full InChI is InChI=1S/C44H48ClN7O6/c1-27-22-31(5-12-39(27)58-34-9-4-30(25-46)37(45)24-34)47-41(54)29-2-6-32(7-3-29)51-20-18-49(19-21-51)26-28-14-16-50(17-15-28)33-8-10-35-36(23-33)44(57)52(43(35)56)38-11-13-40(53)48-42(38)55/h2-4,6-10,23-24,27-28,31,38-39H,5,11-22,26H2,1H3,(H,47,54)(H,48,53,55)/t27-,31-,38?,39-/m0/s1.

What are the key properties of N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 806.36 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S,4S)-4-(3-chloro-4-cyanophenoxy)-3-methylcyclohexyl]-4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 168856316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).