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

C49H55FN6O10 — CID 162704254

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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(CCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H55FN6O10/c1-30(31-6-8-32(9-7-31)37-18-19-51-40-15-10-33(50)26-39(37)40)46(59)53-34-11-13-35(14-12-34)66-36-27-55(28-36)21-3-22-63-24-25-64-23-20-52-44(58)29-65-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18-19,26,30-32,36,41H,3,6-9,16-17,20-25,27-29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/t30-,31?,32?,41?/m1/s1
InChIKeySJKXPWMEULXUHG-MBHLYOIMSA-N
MW907.01 g/mol
LogP5.01
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]azetidin-3-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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704254) has the molecular formula C49H55FN6O10 and a molecular weight of 907.01 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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704254
Molecular FormulaC49H55FN6O10
Molecular Weight907.01 g/mol
Exact Mass906.40
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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(CCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H55FN6O10/c1-30(31-6-8-32(9-7-31)37-18-19-51-40-15-10-33(50)26-39(37)40)46(59)53-34-11-13-35(14-12-34)66-36-27-55(28-36)21-3-22-63-24-25-64-23-20-52-44(58)29-65-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18-19,26,30-32,36,41H,3,6-9,16-17,20-25,27-29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/t30-,31?,32?,41?/m1/s1
InChIKeySJKXPWMEULXUHG-MBHLYOIMSA-N
XLogP5.01
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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]azetidin-3-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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704254) 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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CN(CCCOCCOCCNC(=O)COc3cccc4c3C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is SJKXPWMEULXUHG-MBHLYOIMSA-N. The full InChI is InChI=1S/C49H55FN6O10/c1-30(31-6-8-32(9-7-31)37-18-19-51-40-15-10-33(50)26-39(37)40)46(59)53-34-11-13-35(14-12-34)66-36-27-55(28-36)21-3-22-63-24-25-64-23-20-52-44(58)29-65-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18-19,26,30-32,36,41H,3,6-9,16-17,20-25,27-29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/t30-,31?,32?,41?/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]azetidin-3-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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 907.01 g/mol, XLogP of 5.01, 20 rotatable bonds, 3 hydrogen bond donors, and 12 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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).