4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide

C48H52F2N10O6 — CID 155178216

IUPAC4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCCNC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C48H52F2N10O6/c49-36-24-30(25-37(50)35(36)29-57-20-22-66-23-21-57)33-8-6-11-39-44(33)55-40(27-53-39)31-26-54-59(28-31)32-14-18-58(19-15-32)48(65)52-17-5-3-1-2-4-16-51-38-10-7-9-34-43(38)47(64)60(46(34)63)41-12-13-42(61)56-45(41)62/h6-11,24-28,32,41,51H,1-5,12-23,29H2,(H,52,65)(H,56,61,62)
InChIKeyNDQHWXBUNMTDSB-UHFFFAOYSA-N
MW903.00 g/mol
LogP6.08
Rot. Bonds15

About 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide

4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide (PubChem CID 155178216) has the molecular formula C48H52F2N10O6 and a molecular weight of 903.00 g/mol. Its IUPAC name is 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide
PubChem CID155178216
Molecular FormulaC48H52F2N10O6
Molecular Weight903.00 g/mol
Exact Mass902.40
IUPAC Name4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCCNC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C48H52F2N10O6/c49-36-24-30(25-37(50)35(36)29-57-20-22-66-23-21-57)33-8-6-11-39-44(33)55-40(27-53-39)31-26-54-59(28-31)32-14-18-58(19-15-32)48(65)52-17-5-3-1-2-4-16-51-38-10-7-9-34-43(38)47(64)60(46(34)63)41-12-13-42(61)56-45(41)62/h6-11,24-28,32,41,51H,1-5,12-23,29H2,(H,52,65)(H,56,61,62)
InChIKeyNDQHWXBUNMTDSB-UHFFFAOYSA-N
XLogP6.08
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.00
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide (CID 155178216) is 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCCCCNC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide?
The InChIKey is NDQHWXBUNMTDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F2N10O6/c49-36-24-30(25-37(50)35(36)29-57-20-22-66-23-21-57)33-8-6-11-39-44(33)55-40(27-53-39)31-26-54-59(28-31)32-14-18-58(19-15-32)48(65)52-17-5-3-1-2-4-16-51-38-10-7-9-34-43(38)47(64)60(46(34)63)41-12-13-42(61)56-45(41)62/h6-11,24-28,32,41,51H,1-5,12-23,29H2,(H,52,65)(H,56,61,62).
What are the key properties of 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide?
4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide has a molecular weight of 903.00 g/mol, XLogP of 6.08, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]piperidine-1-carboxamide is sourced from PubChem (CID 155178216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).