6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C47H48F4N8O5 — CID 164923458

IUPAC6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(C(=O)N4C5CCC4CC(N4Cc6cc7c(cc6C4)C(=O)N(C4CCC(=O)NC4=O)C7=O)C5)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C47H48F4N8O5/c1-23-12-32-31(4-5-38-35(32)19-52-54-38)43(57(23)22-40(50)51)42-36(48)17-30(18-37(42)49)55-10-8-24(9-11-55)45(62)58-27-2-3-28(58)16-29(15-27)56-20-25-13-33-34(14-26(25)21-56)47(64)59(46(33)63)39-6-7-41(60)53-44(39)61/h4-5,13-14,17-19,23-24,27-29,39-40,43H,2-3,6-12,15-16,20-22H2,1H3,(H,52,54)(H,53,60,61)/t23-,27?,28?,29?,39?,43+/m1/s1
InChIKeyWJSNPMRRGUCACU-FSZQDSEQSA-N
MW880.94 g/mol
LogP5.60
Rot. Bonds7

About 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164923458) has the molecular formula C47H48F4N8O5 and a molecular weight of 880.94 g/mol. Its IUPAC name is 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID164923458
Molecular FormulaC47H48F4N8O5
Molecular Weight880.94 g/mol
Exact Mass880.37
IUPAC Name6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(C(=O)N4C5CCC4CC(N4Cc6cc7c(cc6C4)C(=O)N(C4CCC(=O)NC4=O)C7=O)C5)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C47H48F4N8O5/c1-23-12-32-31(4-5-38-35(32)19-52-54-38)43(57(23)22-40(50)51)42-36(48)17-30(18-37(42)49)55-10-8-24(9-11-55)45(62)58-27-2-3-28(58)16-29(15-27)56-20-25-13-33-34(14-26(25)21-56)47(64)59(46(33)63)39-6-7-41(60)53-44(39)61/h4-5,13-14,17-19,23-24,27-29,39-40,43H,2-3,6-12,15-16,20-22H2,1H3,(H,52,54)(H,53,60,61)/t23-,27?,28?,29?,39?,43+/m1/s1
InChIKeyWJSNPMRRGUCACU-FSZQDSEQSA-N
XLogP5.60
TPSA142.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.94
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164923458) is 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(C(=O)N4C5CCC4CC(N4Cc6cc7c(cc6C4)C(=O)N(C4CCC(=O)NC4=O)C7=O)C5)CC3)cc2F)N1CC(F)F.
What is the InChIKey of 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is WJSNPMRRGUCACU-FSZQDSEQSA-N. The full InChI is InChI=1S/C47H48F4N8O5/c1-23-12-32-31(4-5-38-35(32)19-52-54-38)43(57(23)22-40(50)51)42-36(48)17-30(18-37(42)49)55-10-8-24(9-11-55)45(62)58-27-2-3-28(58)16-29(15-27)56-20-25-13-33-34(14-26(25)21-56)47(64)59(46(33)63)39-6-7-41(60)53-44(39)61/h4-5,13-14,17-19,23-24,27-29,39-40,43H,2-3,6-12,15-16,20-22H2,1H3,(H,52,54)(H,53,60,61)/t23-,27?,28?,29?,39?,43+/m1/s1.
What are the key properties of 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?
6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 880.94 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164923458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).