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

C49H54FN5O10 — CID 162704262

IUPAC(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H54FN5O10/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(58)52-34-10-12-35(13-11-34)65-36-18-22-54(23-19-36)44(57)20-24-62-25-26-63-27-28-64-42-4-2-3-38-45(42)49(61)55(48(38)60)41-15-16-43(56)53-47(41)59/h2-4,9-14,17,21,29-32,36,41H,5-8,15-16,18-20,22-28H2,1H3,(H,52,58)(H,53,56,59)/t30-,31?,32?,41?/m1/s1
InChIKeyWRSQGCKYQJMSBI-MBHLYOIMSA-N
MW891.99 g/mol
LogP6.20
Rot. Bonds17

About (2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704262) has the molecular formula C49H54FN5O10 and a molecular weight of 891.99 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704262
Molecular FormulaC49H54FN5O10
Molecular Weight891.99 g/mol
Exact Mass891.39
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H54FN5O10/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(58)52-34-10-12-35(13-11-34)65-36-18-22-54(23-19-36)44(57)20-24-62-25-26-63-27-28-64-42-4-2-3-38-45(42)49(61)55(48(38)60)41-15-16-43(56)53-47(41)59/h2-4,9-14,17,21,29-32,36,41H,5-8,15-16,18-20,22-28H2,1H3,(H,52,58)(H,53,56,59)/t30-,31?,32?,41?/m1/s1
InChIKeyWRSQGCKYQJMSBI-MBHLYOIMSA-N
XLogP6.20
TPSA182.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.99
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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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]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704262) is (2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is WRSQGCKYQJMSBI-MBHLYOIMSA-N. The full InChI is InChI=1S/C49H54FN5O10/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(58)52-34-10-12-35(13-11-34)65-36-18-22-54(23-19-36)44(57)20-24-62-25-26-63-27-28-64-42-4-2-3-38-45(42)49(61)55(48(38)60)41-15-16-43(56)53-47(41)59/h2-4,9-14,17,21,29-32,36,41H,5-8,15-16,18-20,22-28H2,1H3,(H,52,58)(H,53,56,59)/t30-,31?,32?,41?/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]oxyethoxy]ethoxy]propanoyl]piperidin-4-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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 891.99 g/mol, XLogP of 6.20, 17 rotatable bonds, 2 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]oxyethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).