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

C47H52FN5O8 — CID 166955698

IUPAC(2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(CCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/t29-,30?,31?,40?/m1/s1
InChIKeyXKQROHSSHCVURZ-JSXCLBQISA-N
MW833.96 g/mol
LogP6.65
Rot. Bonds15

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

(2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166955698) has the molecular formula C47H52FN5O8 and a molecular weight of 833.96 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166955698
Molecular FormulaC47H52FN5O8
Molecular Weight833.96 g/mol
Exact Mass833.38
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(CCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/t29-,30?,31?,40?/m1/s1
InChIKeyXKQROHSSHCVURZ-JSXCLBQISA-N
XLogP6.65
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.96
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704238
(2R)-N-[4-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 171833607
(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
(2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 171833676
(2R)-N-[4-[1-[3-[2-[2-[2-[[2-[4-(2,6-dioxopiperidin-3-yl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 171833661
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 169257409
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-(methylamino)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 167004668
methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
CID 121333286
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333237
4-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098322

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166955698) is (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCN(CCCOCCOc3cccc4c3C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is XKQROHSSHCVURZ-JSXCLBQISA-N. The full InChI is InChI=1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/t29-,30?,31?,40?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 833.96 g/mol, XLogP of 6.65, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166955698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).