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

C49H57ClFN5O11 — CID 162704217

IUPAC(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H57ClFN5O11/c1-31(32-5-7-33(8-6-32)36-15-16-52-40-12-9-34(51)29-38(36)40)46(58)54-35-10-11-39(50)43(30-35)67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-53-41-4-2-3-37-45(41)49(61)56(48(37)60)42-13-14-44(57)55-47(42)59/h2-4,9-12,15-16,29-33,42,53H,5-8,13-14,17-28H2,1H3,(H,54,58)(H,55,57,59)/t31-,32?,33?,42?/m1/s1
InChIKeyQBGCXGRHQNWVBA-BYIVWVSVSA-N
MW946.47 g/mol
LogP6.55
Rot. Bonds25

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

(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704217) has the molecular formula C49H57ClFN5O11 and a molecular weight of 946.47 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704217
Molecular FormulaC49H57ClFN5O11
Molecular Weight946.47 g/mol
Exact Mass945.37
IUPAC Name(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H57ClFN5O11/c1-31(32-5-7-33(8-6-32)36-15-16-52-40-12-9-34(51)29-38(36)40)46(58)54-35-10-11-39(50)43(30-35)67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-53-41-4-2-3-37-45(41)49(61)56(48(37)60)42-13-14-44(57)55-47(42)59/h2-4,9-12,15-16,29-33,42,53H,5-8,13-14,17-28H2,1H3,(H,54,58)(H,55,57,59)/t31-,32?,33?,42?/m1/s1
InChIKeyQBGCXGRHQNWVBA-BYIVWVSVSA-N
XLogP6.55
TPSA192.95 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.47
LogP ≤ 56.55
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-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-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-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704217) is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is QBGCXGRHQNWVBA-BYIVWVSVSA-N. The full InChI is InChI=1S/C49H57ClFN5O11/c1-31(32-5-7-33(8-6-32)36-15-16-52-40-12-9-34(51)29-38(36)40)46(58)54-35-10-11-39(50)43(30-35)67-28-27-66-26-25-65-24-23-64-22-21-63-20-19-62-18-17-53-41-4-2-3-37-45(41)49(61)56(48(37)60)42-13-14-44(57)55-47(42)59/h2-4,9-12,15-16,29-33,42,53H,5-8,13-14,17-28H2,1H3,(H,54,58)(H,55,57,59)/t31-,32?,33?,42?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 946.47 g/mol, XLogP of 6.55, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).