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

C41H41ClFN5O7 — CID 162704232

IUPAC(2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C41H41ClFN5O7/c1-23(24-5-7-25(8-6-24)28-15-16-44-32-12-9-26(43)21-30(28)32)38(50)46-27-10-11-31(42)35(22-27)55-20-19-54-18-17-45-33-4-2-3-29-37(33)41(53)48(40(29)52)34-13-14-36(49)47-39(34)51/h2-4,9-12,15-16,21-25,34,45H,5-8,13-14,17-20H2,1H3,(H,46,50)(H,47,49,51)/t23-,24?,25?,34?/m1/s1
InChIKeyBDKKVOWUALKICZ-RZINTTOESA-N
MW770.26 g/mol
LogP6.48
Rot. Bonds13

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

(2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704232) has the molecular formula C41H41ClFN5O7 and a molecular weight of 770.26 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704232
Molecular FormulaC41H41ClFN5O7
Molecular Weight770.26 g/mol
Exact Mass769.27
IUPAC Name(2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C41H41ClFN5O7/c1-23(24-5-7-25(8-6-24)28-15-16-44-32-12-9-26(43)21-30(28)32)38(50)46-27-10-11-31(42)35(22-27)55-20-19-54-18-17-45-33-4-2-3-29-37(33)41(53)48(40(29)52)34-13-14-36(49)47-39(34)51/h2-4,9-12,15-16,21-25,34,45H,5-8,13-14,17-20H2,1H3,(H,46,50)(H,47,49,51)/t23-,24?,25?,34?/m1/s1
InChIKeyBDKKVOWUALKICZ-RZINTTOESA-N
XLogP6.48
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.26
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704232) is (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNc2cccc3c2C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is BDKKVOWUALKICZ-RZINTTOESA-N. The full InChI is InChI=1S/C41H41ClFN5O7/c1-23(24-5-7-25(8-6-24)28-15-16-44-32-12-9-26(43)21-30(28)32)38(50)46-27-10-11-31(42)35(22-27)55-20-19-54-18-17-45-33-4-2-3-29-37(33)41(53)48(40(29)52)34-13-14-36(49)47-39(34)51/h2-4,9-12,15-16,21-25,34,45H,5-8,13-14,17-20H2,1H3,(H,46,50)(H,47,49,51)/t23-,24?,25?,34?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 770.26 g/mol, XLogP of 6.48, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).