(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C47H51FN6O9 — CID 162704263

About (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704263) has the molecular formula C47H51FN6O9 and a molecular weight of 862.96 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
• PubChem CID: 162704263
• Molecular Formula: C47H51FN6O9
• Molecular Weight: 862.96 g/mol
• Exact Mass: 862.37
• IUPAC Name: (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C47H51FN6O9/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(57)51-32-10-12-33(13-11-32)63-34-26-53(27-34)42(56)18-21-61-23-24-62-22-20-50-39-4-2-3-36-43(39)47(60)54(46(36)59)40-15-16-41(55)52-45(40)58/h2-4,9-14,17,19,25,28-30,34,40,50H,5-8,15-16,18,20-24,26-27H2,1H3,(H,51,57)(H,52,55,58)/t28-,29?,30?,40?/m1/s1
• InChIKey: MWCFNOABNZFYKT-KXJCTRFXSA-N
• XLogP: 5.45
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.96
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The IUPAC name of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704263) is (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

What is the SMILES notation for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The canonical SMILES for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The InChIKey is MWCFNOABNZFYKT-KXJCTRFXSA-N. The full InChI is InChI=1S/C47H51FN6O9/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(57)51-32-10-12-33(13-11-32)63-34-26-53(27-34)42(56)18-21-61-23-24-62-22-20-50-39-4-2-3-36-43(39)47(60)54(46(36)59)40-15-16-41(55)52-45(40)58/h2-4,9-14,17,19,25,28-30,34,40,50H,5-8,15-16,18,20-24,26-27H2,1H3,(H,51,57)(H,52,55,58)/t28-,29?,30?,40?/m1/s1.

What are the key properties of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 862.96 g/mol, XLogP of 5.45, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).