N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide

C45H51ClN6O7 — CID 140860738

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide (PubChem CID 140860738) has the molecular formula C45H51ClN6O7 and a molecular weight of 823.39 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide
• PubChem CID: 140860738
• Molecular Formula: C45H51ClN6O7
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.35
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(CCCCN3CCN(CCOc4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C45H51ClN6O7/c1-44(2)42(45(3,4)43(44)59-32-13-12-30(27-47)35(46)26-32)49-38(54)29-10-8-28(9-11-29)7-5-6-18-50-19-21-51(22-20-50)23-24-58-31-14-15-33-34(25-31)41(57)52(40(33)56)36-16-17-37(53)48-39(36)55/h8-15,25-26,36,42-43H,5-7,16-24H2,1-4H3,(H,49,54)(H,48,53,55)/t36-,42?,43?/m0/s1
• InChIKey: LMDKVHAJJSXCSR-PJXMSJPKSA-N
• XLogP: 5.24
• TPSA: 161.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	5.24
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': '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-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide (CID 140860738) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide is CC1(C)C(NC(=O)c2ccc(CCCCN3CCN(CCOc4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5=O)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-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide?

The InChIKey is LMDKVHAJJSXCSR-PJXMSJPKSA-N. The full InChI is InChI=1S/C45H51ClN6O7/c1-44(2)42(45(3,4)43(44)59-32-13-12-30(27-47)35(46)26-32)49-38(54)29-10-8-28(9-11-29)7-5-6-18-50-19-21-51(22-20-50)23-24-58-31-14-15-33-34(25-31)41(57)52(40(33)56)36-16-17-37(53)48-39(36)55/h8-15,25-26,36,42-43H,5-7,16-24H2,1-4H3,(H,49,54)(H,48,53,55)/t36-,42?,43?/m0/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[4-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide has a molecular weight of 823.39 g/mol, XLogP of 5.24, 14 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-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 140860738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).