4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

C48H52F2N8O5 — CID 155640109

About 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 155640109) has the molecular formula C48H52F2N8O5 and a molecular weight of 858.99 g/mol. Its IUPAC name is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 155640109
• Molecular Formula: C48H52F2N8O5
• Molecular Weight: 858.99 g/mol
• Exact Mass: 858.40
• IUPAC Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12
• InChI: InChI=1S/C48H52F2N8O5/c1-47(2)45(48(3,4)46(47)63-39-12-9-35(51-5)41-31(39)7-6-16-52-41)54-42(60)29-8-10-36(33(49)23-29)56-17-14-28(15-18-56)26-55-19-21-57(22-20-55)38-24-30-27-58(44(62)32(30)25-34(38)50)37-11-13-40(59)53-43(37)61/h6-10,12,16,23-25,28,37,45-46H,11,13-15,17-22,26-27H2,1-4H3,(H,54,60)(H,53,59,61)/t37-,45?,46?/m0/s1
• InChIKey: MYLHMJLKYVVQRZ-RAZKCKLWSA-N
• XLogP: 6.48
• TPSA: 131.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.99
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 155640109) is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)c(F)c3)C2(C)C)c2cccnc12.

What is the InChIKey of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is MYLHMJLKYVVQRZ-RAZKCKLWSA-N. The full InChI is InChI=1S/C48H52F2N8O5/c1-47(2)45(48(3,4)46(47)63-39-12-9-35(51-5)41-31(39)7-6-16-52-41)54-42(60)29-8-10-36(33(49)23-29)56-17-14-28(15-18-56)26-55-19-21-57(22-20-55)38-24-30-27-58(44(62)32(30)25-34(38)50)37-11-13-40(59)53-43(37)61/h6-10,12,16,23-25,28,37,45-46H,11,13-15,17-22,26-27H2,1-4H3,(H,54,60)(H,53,59,61)/t37-,45?,46?/m0/s1.

What are the key properties of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 858.99 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluoro-N-[3-(8-isocyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 155640109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).