(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C48H52FN7O7 — CID 174370586

IUPAC(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C48H52FN7O7/c1-29(30-5-7-31(8-6-30)37-15-18-50-41-12-9-32(49)25-39(37)41)45(59)51-33-3-2-4-36(26-33)63-35-16-19-55(20-17-35)44(58)28-53-21-23-54(24-22-53)34-10-11-38-40(27-34)48(62)56(47(38)61)42-13-14-43(57)52-46(42)60/h2-4,9-12,15,18,25-27,29-31,35,42H,5-8,13-14,16-17,19-24,28H2,1H3,(H,51,59)(H,52,57,60)/t29-,30?,31?,42?/m1/s1
InChIKeyBJGDKZFHNWKSMA-AOISGNSRSA-N
MW857.98 g/mol
LogP5.52
Rot. Bonds10

About (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 174370586) has the molecular formula C48H52FN7O7 and a molecular weight of 857.98 g/mol. Its IUPAC name is (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID174370586
Molecular FormulaC48H52FN7O7
Molecular Weight857.98 g/mol
Exact Mass857.39
IUPAC Name(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C48H52FN7O7/c1-29(30-5-7-31(8-6-30)37-15-18-50-41-12-9-32(49)25-39(37)41)45(59)51-33-3-2-4-36(26-33)63-35-16-19-55(20-17-35)44(58)28-53-21-23-54(24-22-53)34-10-11-38-40(27-34)48(62)56(47(38)61)42-13-14-43(57)52-46(42)60/h2-4,9-12,15,18,25-27,29-31,35,42H,5-8,13-14,16-17,19-24,28H2,1H3,(H,51,59)(H,52,57,60)/t29-,30?,31?,42?/m1/s1
InChIKeyBJGDKZFHNWKSMA-AOISGNSRSA-N
XLogP5.52
TPSA161.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.98
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]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-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 174370586) is (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1cccc(OC2CCN(C(=O)CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is BJGDKZFHNWKSMA-AOISGNSRSA-N. The full InChI is InChI=1S/C48H52FN7O7/c1-29(30-5-7-31(8-6-30)37-15-18-50-41-12-9-32(49)25-39(37)41)45(59)51-33-3-2-4-36(26-33)63-35-16-19-55(20-17-35)44(58)28-53-21-23-54(24-22-53)34-10-11-38-40(27-34)48(62)56(47(38)61)42-13-14-43(57)52-46(42)60/h2-4,9-12,15,18,25-27,29-31,35,42H,5-8,13-14,16-17,19-24,28H2,1H3,(H,51,59)(H,52,57,60)/t29-,30?,31?,42?/m1/s1.
What are the key properties of (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 857.98 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 174370586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).