3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H47F2N9O5 — CID 175185168

IUPAC3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CC8CNCCO8)c(F)c7)c6n5)cn4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C45H47F2N9O5/c46-34-21-28(22-35(47)33(34)23-31-25-48-16-20-61-31)32-7-6-8-36-43(32)51-37(26-49-36)29-24-50-55(27-29)30-14-18-53(19-15-30)42(58)11-2-1-5-17-54-38-9-3-4-10-39(38)56(45(54)60)40-12-13-41(57)52-44(40)59/h3-4,6-10,21-22,24,26-27,30-31,40,48H,1-2,5,11-20,23,25H2,(H,52,57,59)
InChIKeyRPNSVZGVTVPMAH-UHFFFAOYSA-N
MW831.93 g/mol
LogP5.49
Rot. Bonds12

About 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175185168) has the molecular formula C45H47F2N9O5 and a molecular weight of 831.93 g/mol. Its IUPAC name is 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID175185168
Molecular FormulaC45H47F2N9O5
Molecular Weight831.93 g/mol
Exact Mass831.37
IUPAC Name3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)n(CCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CC8CNCCO8)c(F)c7)c6n5)cn4)CC3)c3ccccc32)C(=O)N1
InChIInChI=1S/C45H47F2N9O5/c46-34-21-28(22-35(47)33(34)23-31-25-48-16-20-61-31)32-7-6-8-36-43(32)51-37(26-49-36)29-24-50-55(27-29)30-14-18-53(19-15-30)42(58)11-2-1-5-17-54-38-9-3-4-10-39(38)56(45(54)60)40-12-13-41(57)52-44(40)59/h3-4,6-10,21-22,24,26-27,30-31,40,48H,1-2,5,11-20,23,25H2,(H,52,57,59)
InChIKeyRPNSVZGVTVPMAH-UHFFFAOYSA-N
XLogP5.49
TPSA158.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175192836
5-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-5-oxopentanamide
CID 168875104
5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
CID 172701700
3-[6-[6-[4-[4-(8-bromoquinoxalin-2-yl)pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166994176
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166994659
tert-butyl 3-[3-[1-[1-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanoyl]piperidin-4-yl]pyrazol-4-yl]quinoxalin-5-yl]piperidine-1-carboxylate
CID 169092596
4-[[2,6-difluoro-4-[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]morpholine
CID 167418484
10-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]decanoic acid
CID 167386252
2-[3-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 176657497
3-[[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]methyl]aniline
CID 168875087
5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentanamide
CID 175951072
3-[5-[6-[4-[4-[8-[3,5-difluoro-4-[(2-hydroxyethylamino)methyl]phenyl]quinoxalin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]-6-oxohexoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155178005

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175185168) is 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)n(CCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CC8CNCCO8)c(F)c7)c6n5)cn4)CC3)c3ccccc32)C(=O)N1.
What is the InChIKey of 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is RPNSVZGVTVPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F2N9O5/c46-34-21-28(22-35(47)33(34)23-31-25-48-16-20-61-31)32-7-6-8-36-43(32)51-37(26-49-36)29-24-50-55(27-29)30-14-18-53(19-15-30)42(58)11-2-1-5-17-54-38-9-3-4-10-39(38)56(45(54)60)40-12-13-41(57)52-44(40)59/h3-4,6-10,21-22,24,26-27,30-31,40,48H,1-2,5,11-20,23,25H2,(H,52,57,59).
What are the key properties of 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 831.93 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-2-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175185168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).