4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H52F2N10O6 — CID 167386089

IUPAC4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CN(CCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C46H52F2N10O6/c1-27(59)55-18-13-36-35(26-55)43(56-15-4-6-28-20-33(29-22-49-52(2)23-29)34(42(47)48)21-38(28)56)51-58(36)30-11-16-54(17-12-30)31-24-53(25-31)14-5-19-64-39-8-3-7-32-41(39)46(63)57(45(32)62)37-9-10-40(60)50-44(37)61/h3,7-8,20-23,30-31,37,42H,4-6,9-19,24-26H2,1-2H3,(H,50,60,61)
InChIKeyLLTKQERFHWHTFV-UHFFFAOYSA-N
MW878.98 g/mol
LogP4.40
Rot. Bonds11

About 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167386089) has the molecular formula C46H52F2N10O6 and a molecular weight of 878.98 g/mol. Its IUPAC name is 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167386089
Molecular FormulaC46H52F2N10O6
Molecular Weight878.98 g/mol
Exact Mass878.40
IUPAC Name4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CN(CCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C46H52F2N10O6/c1-27(59)55-18-13-36-35(26-55)43(56-15-4-6-28-20-33(29-22-49-52(2)23-29)34(42(47)48)21-38(28)56)51-58(36)30-11-16-54(17-12-30)31-24-53(25-31)14-5-19-64-39-8-3-7-32-41(39)46(63)57(45(32)62)37-9-10-40(60)50-44(37)61/h3,7-8,20-23,30-31,37,42H,4-6,9-19,24-26H2,1-2H3,(H,50,60,61)
InChIKeyLLTKQERFHWHTFV-UHFFFAOYSA-N
XLogP4.40
TPSA158.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167386089) is 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CN(CCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1.
What is the InChIKey of 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LLTKQERFHWHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N10O6/c1-27(59)55-18-13-36-35(26-55)43(56-15-4-6-28-20-33(29-22-49-52(2)23-29)34(42(47)48)21-38(28)56)51-58(36)30-11-16-54(17-12-30)31-24-53(25-31)14-5-19-64-39-8-3-7-32-41(39)46(63)57(45(32)62)37-9-10-40(60)50-44(37)61/h3,7-8,20-23,30-31,37,42H,4-6,9-19,24-26H2,1-2H3,(H,50,60,61).
What are the key properties of 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 878.98 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]azetidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167386089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).