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

C45H48ClFN4O10 — CID 162704268

IUPAC(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C45H48ClFN4O10/c1-27(28-5-7-29(8-6-28)32-15-16-48-36-12-9-30(47)25-34(32)36)42(53)49-31-10-11-35(46)39(26-31)61-24-22-59-20-18-57-17-19-58-21-23-60-38-4-2-3-33-41(38)45(56)51(44(33)55)37-13-14-40(52)50-43(37)54/h2-4,9-12,15-16,25-29,37H,5-8,13-14,17-24H2,1H3,(H,49,53)(H,50,52,54)/t27-,28?,29?,37?/m1/s1
InChIKeyRNKPGSFVQYPQLI-BPNLNWCWSA-N
MW859.35 g/mol
LogP6.48
Rot. Bonds19

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

(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704268) has the molecular formula C45H48ClFN4O10 and a molecular weight of 859.35 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704268
Molecular FormulaC45H48ClFN4O10
Molecular Weight859.35 g/mol
Exact Mass858.30
IUPAC Name(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C45H48ClFN4O10/c1-27(28-5-7-29(8-6-28)32-15-16-48-36-12-9-30(47)25-34(32)36)42(53)49-31-10-11-35(46)39(26-31)61-24-22-59-20-18-57-17-19-58-21-23-60-38-4-2-3-33-41(38)45(56)51(44(33)55)37-13-14-40(52)50-43(37)54/h2-4,9-12,15-16,25-29,37H,5-8,13-14,17-24H2,1H3,(H,49,53)(H,50,52,54)/t27-,28?,29?,37?/m1/s1
InChIKeyRNKPGSFVQYPQLI-BPNLNWCWSA-N
XLogP6.48
TPSA171.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.35
LogP ≤ 56.48
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-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704268) is (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCOCCOCCOc2cccc3c2C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is RNKPGSFVQYPQLI-BPNLNWCWSA-N. The full InChI is InChI=1S/C45H48ClFN4O10/c1-27(28-5-7-29(8-6-28)32-15-16-48-36-12-9-30(47)25-34(32)36)42(53)49-31-10-11-35(46)39(26-31)61-24-22-59-20-18-57-17-19-58-21-23-60-38-4-2-3-33-41(38)45(56)51(44(33)55)37-13-14-40(52)50-43(37)54/h2-4,9-12,15-16,25-29,37H,5-8,13-14,17-24H2,1H3,(H,49,53)(H,50,52,54)/t27-,28?,29?,37?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 859.35 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).