2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C44H47FN10O5 — CID 156663273

About 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 156663273) has the molecular formula C44H47FN10O5 and a molecular weight of 814.92 g/mol. Its IUPAC name is 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 156663273
• Molecular Formula: C44H47FN10O5
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.37
• IUPAC Name: 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(N3C(=O)CC[C@H](N4Cc5cc(N6CCN(CC7CCN(c8ncc(C(N)=O)cn8)CC7)CC6)c(F)cc5C4=O)C3=O)CC2)c2cccnc12
• InChI: InChI=1S/C44H47FN10O5/c45-35-21-34-29(20-37(35)52-18-16-51(17-19-52)25-27-11-14-53(15-12-27)44-49-23-30(24-50-44)41(47)57)26-54(42(34)58)36-8-10-39(56)55(43(36)59)31-4-6-32(7-5-31)60-38-9-3-28(22-46)40-33(38)2-1-13-48-40/h1-3,9,13,20-21,23-24,27,31-32,36H,4-8,10-12,14-19,25-26H2,(H2,47,57)/t31?,32?,36-/m0/s1
• InChIKey: AULUGZSXDXXZJY-RTRHYIFRSA-N
• XLogP: 4.04
• TPSA: 182.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 156663273) is 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ccc(OC2CCC(N3C(=O)CC[C@H](N4Cc5cc(N6CCN(CC7CCN(c8ncc(C(N)=O)cn8)CC7)CC6)c(F)cc5C4=O)C3=O)CC2)c2cccnc12.

What is the InChIKey of 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is AULUGZSXDXXZJY-RTRHYIFRSA-N. The full InChI is InChI=1S/C44H47FN10O5/c45-35-21-34-29(20-37(35)52-18-16-51(17-19-52)25-27-11-14-53(15-12-27)44-49-23-30(24-50-44)41(47)57)26-54(42(34)58)36-8-10-39(56)55(43(36)59)31-4-6-32(7-5-31)60-38-9-3-28(22-46)40-33(38)2-1-13-48-40/h1-3,9,13,20-21,23-24,27,31-32,36H,4-8,10-12,14-19,25-26H2,(H2,47,57)/t31?,32?,36-/m0/s1.

What are the key properties of 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 814.92 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 156663273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).