3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C42H41F4N7O4 — CID 164923300

IUPAC3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(C2)CN(c2cc(F)c([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c2)C3)C4)C(=O)N1
InChIInChI=1S/C42H41F4N7O4/c43-30-13-26(14-31(44)37(30)39-38-28(7-9-50(39)18-34(45)46)27-3-1-2-4-32(27)47-38)52-21-42(22-52)8-10-51(20-42)36(55)19-49-15-23-11-25-17-53(33-5-6-35(54)48-40(33)56)41(57)29(25)12-24(23)16-49/h1-4,11-14,33-34,39,47H,5-10,15-22H2,(H,48,54,56)/t33?,39-/m1/s1
InChIKeyAOLIGHUGYFYBLH-CKLGUMEVSA-N
MW783.83 g/mol
LogP4.47
Rot. Bonds7

About 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164923300) has the molecular formula C42H41F4N7O4 and a molecular weight of 783.83 g/mol. Its IUPAC name is 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
PubChem CID164923300
Molecular FormulaC42H41F4N7O4
Molecular Weight783.83 g/mol
Exact Mass783.32
IUPAC Name3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(C2)CN(c2cc(F)c([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c2)C3)C4)C(=O)N1
InChIInChI=1S/C42H41F4N7O4/c43-30-13-26(14-31(44)37(30)39-38-28(7-9-50(39)18-34(45)46)27-3-1-2-4-32(27)47-38)52-21-42(22-52)8-10-51(20-42)36(55)19-49-15-23-11-25-17-53(33-5-6-35(54)48-40(33)56)41(57)29(25)12-24(23)16-49/h1-4,11-14,33-34,39,47H,5-10,15-22H2,(H,48,54,56)/t33?,39-/m1/s1
InChIKeyAOLIGHUGYFYBLH-CKLGUMEVSA-N
XLogP4.47
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.83
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164923300) is 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(C2)CN(c2cc(F)c([C@@H]5c6[nH]c7ccccc7c6CCN5CC(F)F)c(F)c2)C3)C4)C(=O)N1.
What is the InChIKey of 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AOLIGHUGYFYBLH-CKLGUMEVSA-N. The full InChI is InChI=1S/C42H41F4N7O4/c43-30-13-26(14-31(44)37(30)39-38-28(7-9-50(39)18-34(45)46)27-3-1-2-4-32(27)47-38)52-21-42(22-52)8-10-51(20-42)36(55)19-49-15-23-11-25-17-53(33-5-6-35(54)48-40(33)56)41(57)29(25)12-24(23)16-49/h1-4,11-14,33-34,39,47H,5-10,15-22H2,(H,48,54,56)/t33?,39-/m1/s1.
What are the key properties of 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 783.83 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-[4-[(1R)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).