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

C51H59FN6O10 — CID 168276419

IUPAC(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)OC5CCN(CC5)CCCOCCOCCNC(=O)COC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O
InChIInChI=1S/C51H59FN6O10/c1-32(33-6-8-34(9-7-33)39-18-21-53-42-15-10-35(52)30-41(39)42)48(61)55-36-11-13-37(14-12-36)68-38-19-24-57(25-20-38)23-3-26-65-28-29-66-27-22-54-46(60)31-67-44-5-2-4-40-47(44)51(64)58(50(40)63)43-16-17-45(59)56-49(43)62/h2,4-5,10-15,18,21,30,32-34,38,43H,3,6-9,16-17,19-20,22-29,31H2,1H3,(H,54,60)(H,55,61)(H,56,59,62)/t32-,33?,34?,43?/m1/s1
InChIKeyFXWJRNBXEIEQPD-ICHWQVGNSA-N
MW935.00 g/mol
LogP5.80
Rot. Bonds20

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

(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 168276419) has the molecular formula C51H59FN6O10 and a molecular weight of 935.00 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID168276419
Molecular FormulaC51H59FN6O10
Molecular Weight935.00 g/mol
Exact Mass934.43
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)OC5CCN(CC5)CCCOCCOCCNC(=O)COC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O
InChIInChI=1S/C51H59FN6O10/c1-32(33-6-8-34(9-7-33)39-18-21-53-42-15-10-35(52)30-41(39)42)48(61)55-36-11-13-37(14-12-36)68-38-19-24-57(25-20-38)23-3-26-65-28-29-66-27-22-54-46(60)31-67-44-5-2-4-40-47(44)51(64)58(50(40)63)43-16-17-45(59)56-49(43)62/h2,4-5,10-15,18,21,30,32-34,38,43H,3,6-9,16-17,19-20,22-29,31H2,1H3,(H,54,60)(H,55,61)(H,56,59,62)/t32-,33?,34?,43?/m1/s1
InChIKeyFXWJRNBXEIEQPD-ICHWQVGNSA-N
XLogP5.80
TPSA195.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity1720

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.00
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 168276419) is (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)OC5CCN(CC5)CCCOCCOCCNC(=O)COC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O.
What is the InChIKey of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is FXWJRNBXEIEQPD-ICHWQVGNSA-N. The full InChI is InChI=1S/C51H59FN6O10/c1-32(33-6-8-34(9-7-33)39-18-21-53-42-15-10-35(52)30-41(39)42)48(61)55-36-11-13-37(14-12-36)68-38-19-24-57(25-20-38)23-3-26-65-28-29-66-27-22-54-46(60)31-67-44-5-2-4-40-47(44)51(64)58(50(40)63)43-16-17-45(59)56-49(43)62/h2,4-5,10-15,18,21,30,32-34,38,43H,3,6-9,16-17,19-20,22-29,31H2,1H3,(H,54,60)(H,55,61)(H,56,59,62)/t32-,33?,34?,43?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 935.00 g/mol, XLogP of 5.80, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 168276419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).