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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C43H43F4N7O4 — CID 164923526

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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)CN2CCC3(CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)C2)C4)C(=O)N1
InChIInChI=1S/C43H43F4N7O4/c44-31-15-27(16-32(45)38(31)40-39-29(7-10-51(40)20-35(46)47)28-3-1-2-4-33(28)48-39)52-12-9-43(23-52)8-11-50(22-43)21-37(56)53-17-24-13-26-19-54(34-5-6-36(55)49-41(34)57)42(58)30(26)14-25(24)18-53/h1-4,13-16,34-35,40,48H,5-12,17-23H2,(H,49,55,57)/t34?,40-,43?/m1/s1
InChIKeyGHYGHAZASSPJHO-DRECHCFGSA-N
MW797.85 g/mol
LogP4.86
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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164923526) has the molecular formula C43H43F4N7O4 and a molecular weight of 797.85 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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
PubChem CID164923526
Molecular FormulaC43H43F4N7O4
Molecular Weight797.85 g/mol
Exact Mass797.33
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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)CN2CCC3(CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)C2)C4)C(=O)N1
InChIInChI=1S/C43H43F4N7O4/c44-31-15-27(16-32(45)38(31)40-39-29(7-10-51(40)20-35(46)47)28-3-1-2-4-33(28)48-39)52-12-9-43(23-52)8-11-50(22-43)21-37(56)53-17-24-13-26-19-54(34-5-6-36(55)49-41(34)57)42(58)30(26)14-25(24)18-53/h1-4,13-16,34-35,40,48H,5-12,17-23H2,(H,49,55,57)/t34?,40-,43?/m1/s1
InChIKeyGHYGHAZASSPJHO-DRECHCFGSA-N
XLogP4.86
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.85
LogP ≤ 54.86
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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164923526) 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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)CN(C(=O)CN2CCC3(CCN(c5cc(F)c([C@@H]6c7[nH]c8ccccc8c7CCN6CC(F)F)c(F)c5)C3)C2)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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GHYGHAZASSPJHO-DRECHCFGSA-N. The full InChI is InChI=1S/C43H43F4N7O4/c44-31-15-27(16-32(45)38(31)40-39-29(7-10-51(40)20-35(46)47)28-3-1-2-4-33(28)48-39)52-12-9-43(23-52)8-11-50(22-43)21-37(56)53-17-24-13-26-19-54(34-5-6-36(55)49-41(34)57)42(58)30(26)14-25(24)18-53/h1-4,13-16,34-35,40,48H,5-12,17-23H2,(H,49,55,57)/t34?,40-,43?/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[4.4]nonan-7-yl]acetyl]-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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.85 g/mol, XLogP of 4.86, 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[4.4]nonan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).