N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

C46H51ClN8O5 — CID 167400519

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 167400519) has the molecular formula C46H51ClN8O5 and a molecular weight of 831.42 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 167400519
• Molecular Formula: C46H51ClN8O5
• Molecular Weight: 831.42 g/mol
• Exact Mass: 830.37
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N([C@]5(C#N)CCC(=O)NC5=O)C6)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C46H51ClN8O5/c1-44(2)41(45(3,4)42(44)60-35-12-8-31(25-48)37(47)24-35)51-39(57)30-5-9-33(10-6-30)53-17-14-29(15-18-53)26-52-19-21-54(22-20-52)34-11-7-32-27-55(40(58)36(32)23-34)46(28-49)16-13-38(56)50-43(46)59/h5-12,23-24,29,41-42H,13-22,26-27H2,1-4H3,(H,51,57)(H,50,56,59)/t41?,42?,46-/m0/s1
• InChIKey: RZSSJXKSTAWSQN-TYTUQMHASA-N
• XLogP: 5.52
• TPSA: 162.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.42
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (CID 167400519) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N([C@]5(C#N)CCC(=O)NC5=O)C6)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

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

The InChIKey is RZSSJXKSTAWSQN-TYTUQMHASA-N. The full InChI is InChI=1S/C46H51ClN8O5/c1-44(2)41(45(3,4)42(44)60-35-12-8-31(25-48)37(47)24-35)51-39(57)30-5-9-33(10-6-30)53-17-14-29(15-18-53)26-52-19-21-54(22-20-52)34-11-7-32-27-55(40(58)36(32)23-34)46(28-49)16-13-38(56)50-43(46)59/h5-12,23-24,29,41-42H,13-22,26-27H2,1-4H3,(H,51,57)(H,50,56,59)/t41?,42?,46-/m0/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 831.42 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-[(3S)-3-cyano-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 167400519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).