(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C51H57ClFN7O8 — CID 171833612

IUPAC(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CCOCCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C51H57ClFN7O8/c1-31(32-5-7-33(8-6-32)37-15-19-54-41-12-9-34(53)29-39(37)41)48(63)55-35-10-11-40(52)44(30-35)68-36-16-20-59(21-17-36)46(62)18-27-67-28-26-57-22-24-58(25-23-57)42-4-2-3-38-47(42)51(66)60(50(38)65)43-13-14-45(61)56-49(43)64/h2-4,9-12,15,19,29-33,36,43H,5-8,13-14,16-18,20-28H2,1H3,(H,55,63)(H,56,61,64)/t31-,32?,33?,43?/m1/s1
InChIKeyPXXCLNNJNVBOJY-CPHZPBFHSA-N
MW950.51 g/mol
LogP6.58
Rot. Bonds14

About (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 171833612) has the molecular formula C51H57ClFN7O8 and a molecular weight of 950.51 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID171833612
Molecular FormulaC51H57ClFN7O8
Molecular Weight950.51 g/mol
Exact Mass949.39
IUPAC Name(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CCOCCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C51H57ClFN7O8/c1-31(32-5-7-33(8-6-32)37-15-19-54-41-12-9-34(53)29-39(37)41)48(63)55-35-10-11-40(52)44(30-35)68-36-16-20-59(21-17-36)46(62)18-27-67-28-26-57-22-24-58(25-23-57)42-4-2-3-38-47(42)51(66)60(50(38)65)43-13-14-45(61)56-49(43)64/h2-4,9-12,15,19,29-33,36,43H,5-8,13-14,16-18,20-28H2,1H3,(H,55,63)(H,56,61,64)/t31-,32?,33?,43?/m1/s1
InChIKeyPXXCLNNJNVBOJY-CPHZPBFHSA-N
XLogP6.58
TPSA170.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.51
LogP ≤ 56.58
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-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-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-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 171833612) is (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CCOCCN3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is PXXCLNNJNVBOJY-CPHZPBFHSA-N. The full InChI is InChI=1S/C51H57ClFN7O8/c1-31(32-5-7-33(8-6-32)37-15-19-54-41-12-9-34(53)29-39(37)41)48(63)55-35-10-11-40(52)44(30-35)68-36-16-20-59(21-17-36)46(62)18-27-67-28-26-57-22-24-58(25-23-57)42-4-2-3-38-47(42)51(66)60(50(38)65)43-13-14-45(61)56-49(43)64/h2-4,9-12,15,19,29-33,36,43H,5-8,13-14,16-18,20-28H2,1H3,(H,55,63)(H,56,61,64)/t31-,32?,33?,43?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 950.51 g/mol, XLogP of 6.58, 14 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-[1-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 171833612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).