N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

C45H48N8O6 — CID 171564822

About N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide

N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 171564822) has the molecular formula C45H48N8O6 and a molecular weight of 796.93 g/mol. Its IUPAC name is N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 171564822
• Molecular Formula: C45H48N8O6
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
• SMILES: Cn1ccc(=O)c2c(OC3CC(NC(=O)c4ccc(N5CCC(CN6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)C3)ccc(C#N)c21
• InChI: InChI=1S/C45H48N8O6/c1-49-15-14-38(54)41-39(10-4-30(25-46)42(41)49)59-35-23-32(24-35)47-43(56)29-2-5-33(6-3-29)51-16-12-28(13-17-51)26-50-18-20-52(21-19-50)34-7-8-36-31(22-34)27-53(45(36)58)37-9-11-40(55)48-44(37)57/h2-8,10,14-15,22,28,32,35,37H,9,11-13,16-21,23-24,26-27H2,1H3,(H,47,56)(H,48,55,57)/t32?,35?,37-/m0/s1
• InChIKey: ZOSMJTLNDOPLPF-FBCGVWIVSA-N
• XLogP: 3.55
• TPSA: 160.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide (CID 171564822) is N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is Cn1ccc(=O)c2c(OC3CC(NC(=O)c4ccc(N5CCC(CN6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)C3)ccc(C#N)c21.

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

The InChIKey is ZOSMJTLNDOPLPF-FBCGVWIVSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-49-15-14-38(54)41-39(10-4-30(25-46)42(41)49)59-35-23-32(24-35)47-43(56)29-2-5-33(6-3-29)51-16-12-28(13-17-51)26-50-18-20-52(21-19-50)34-7-8-36-31(22-34)27-53(45(36)58)37-9-11-40(55)48-44(37)57/h2-8,10,14-15,22,28,32,35,37H,9,11-13,16-21,23-24,26-27H2,1H3,(H,47,56)(H,48,55,57)/t32?,35?,37-/m0/s1.

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

N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 796.93 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(8-cyano-1-methyl-4-oxoquinolin-5-yl)oxycyclobutyl]-4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 171564822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).