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

C45H48F4N8O4 — CID 164923554

IUPAC6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC(N5Cc6cc7c(cc6C5=O)CN(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C45H48F4N8O4/c1-24-14-33-30(2-3-37-34(33)19-50-52-37)42(55(24)23-39(48)49)41-35(46)17-29(18-36(41)47)54-12-6-25(7-13-54)20-53-10-8-28(9-11-53)56-21-26-15-32-27(16-31(26)44(56)60)22-57(45(32)61)38-4-5-40(58)51-43(38)59/h2-3,15-19,24-25,28,38-39,42H,4-14,20-23H2,1H3,(H,50,52)(H,51,58,59)/t24-,38?,42+/m1/s1
InChIKeyNUEBCNYARRRXTA-XZMGBPAISA-N
MW840.92 g/mol
LogP5.54
Rot. Bonds8

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

6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione (PubChem CID 164923554) has the molecular formula C45H48F4N8O4 and a molecular weight of 840.92 g/mol. Its IUPAC name is 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione.

Molecular Properties

Compound Name6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione
PubChem CID164923554
Molecular FormulaC45H48F4N8O4
Molecular Weight840.92 g/mol
Exact Mass840.37
IUPAC Name6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC(N5Cc6cc7c(cc6C5=O)CN(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C45H48F4N8O4/c1-24-14-33-30(2-3-37-34(33)19-50-52-37)42(55(24)23-39(48)49)41-35(46)17-29(18-36(41)47)54-12-6-25(7-13-54)20-53-10-8-28(9-11-53)56-21-26-15-32-27(16-31(26)44(56)60)22-57(45(32)61)38-4-5-40(58)51-43(38)59/h2-3,15-19,24-25,28,38-39,42H,4-14,20-23H2,1H3,(H,50,52)(H,51,58,59)/t24-,38?,42+/m1/s1
InChIKeyNUEBCNYARRRXTA-XZMGBPAISA-N
XLogP5.54
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione?
The IUPAC name of 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione (CID 164923554) is 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione.
What is the SMILES notation for 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione?
The canonical SMILES for 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCC(N5Cc6cc7c(cc6C5=O)CN(C5CCC(=O)NC5=O)C7=O)CC4)CC3)cc2F)N1CC(F)F.
What is the InChIKey of 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione?
The InChIKey is NUEBCNYARRRXTA-XZMGBPAISA-N. The full InChI is InChI=1S/C45H48F4N8O4/c1-24-14-33-30(2-3-37-34(33)19-50-52-37)42(55(24)23-39(48)49)41-35(46)17-29(18-36(41)47)54-12-6-25(7-13-54)20-53-10-8-28(9-11-53)56-21-26-15-32-27(16-31(26)44(56)60)22-57(45(32)61)38-4-5-40(58)51-43(38)59/h2-3,15-19,24-25,28,38-39,42H,4-14,20-23H2,1H3,(H,50,52)(H,51,58,59)/t24-,38?,42+/m1/s1.
What are the key properties of 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione?
6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione has a molecular weight of 840.92 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)-1,5-dihydropyrrolo[3,4-f]isoindole-3,7-dione is sourced from PubChem (CID 164923554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).