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

C43H43ClFN5O9 — CID 166955579

IUPAC(2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C43H43ClFN5O9/c1-24(25-5-7-26(8-6-25)29-15-16-46-33-12-9-27(45)21-31(29)33)40(53)48-28-10-11-32(44)36(22-28)58-20-19-57-18-17-47-38(52)23-59-35-4-2-3-30-39(35)43(56)50(42(30)55)34-13-14-37(51)49-41(34)54/h2-4,9-12,15-16,21-22,24-26,34H,5-8,13-14,17-20,23H2,1H3,(H,47,52)(H,48,53)(H,49,51,54)/t24-,25?,26?,34?/m1/s1
InChIKeyRRDCFWXSTWANQP-NDPDVRSMSA-N
MW828.29 g/mol
LogP5.57
Rot. Bonds15

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

(2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166955579) has the molecular formula C43H43ClFN5O9 and a molecular weight of 828.29 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166955579
Molecular FormulaC43H43ClFN5O9
Molecular Weight828.29 g/mol
Exact Mass827.27
IUPAC Name(2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C43H43ClFN5O9/c1-24(25-5-7-26(8-6-25)29-15-16-46-33-12-9-27(45)21-31(29)33)40(53)48-28-10-11-32(44)36(22-28)58-20-19-57-18-17-47-38(52)23-59-35-4-2-3-30-39(35)43(56)50(42(30)55)34-13-14-37(51)49-41(34)54/h2-4,9-12,15-16,21-22,24-26,34H,5-8,13-14,17-20,23H2,1H3,(H,47,52)(H,48,53)(H,49,51,54)/t24-,25?,26?,34?/m1/s1
InChIKeyRRDCFWXSTWANQP-NDPDVRSMSA-N
XLogP5.57
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.29
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166955579) is (2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCOCCNC(=O)COc2cccc3c2C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is RRDCFWXSTWANQP-NDPDVRSMSA-N. The full InChI is InChI=1S/C43H43ClFN5O9/c1-24(25-5-7-26(8-6-25)29-15-16-46-33-12-9-27(45)21-31(29)33)40(53)48-28-10-11-32(44)36(22-28)58-20-19-57-18-17-47-38(52)23-59-35-4-2-3-30-39(35)43(56)50(42(30)55)34-13-14-37(51)49-41(34)54/h2-4,9-12,15-16,21-22,24-26,34H,5-8,13-14,17-20,23H2,1H3,(H,47,52)(H,48,53)(H,49,51,54)/t24-,25?,26?,34?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 828.29 g/mol, XLogP of 5.57, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166955579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).