5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H54F2N10O5 — CID 177190862

IUPAC5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C1
InChIInChI=1S/C48H54F2N10O5/c1-28(61)57-17-11-39-38(27-57)44(58-14-3-4-29-20-35(30-25-51-54(2)26-30)36(43(49)50)22-41(29)58)53-60(39)31-9-15-55(16-10-31)33-23-48(24-33)12-18-56(19-13-48)32-5-6-34-37(21-32)47(65)59(46(34)64)40-7-8-42(62)52-45(40)63/h5-6,20-22,25-26,31,33,40,43H,3-4,7-19,23-24,27H2,1-2H3,(H,52,62,63)
InChIKeyPEAGECFNJYDLLW-UHFFFAOYSA-N
MW889.02 g/mol
LogP5.70
Rot. Bonds7

About 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177190862) has the molecular formula C48H54F2N10O5 and a molecular weight of 889.02 g/mol. Its IUPAC name is 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177190862
Molecular FormulaC48H54F2N10O5
Molecular Weight889.02 g/mol
Exact Mass888.42
IUPAC Name5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C1
InChIInChI=1S/C48H54F2N10O5/c1-28(61)57-17-11-39-38(27-57)44(58-14-3-4-29-20-35(30-25-51-54(2)26-30)36(43(49)50)22-41(29)58)53-60(39)31-9-15-55(16-10-31)33-23-48(24-33)12-18-56(19-13-48)32-5-6-34-37(21-32)47(65)59(46(34)64)40-7-8-42(62)52-45(40)63/h5-6,20-22,25-26,31,33,40,43H,3-4,7-19,23-24,27H2,1-2H3,(H,52,62,63)
InChIKeyPEAGECFNJYDLLW-UHFFFAOYSA-N
XLogP5.70
TPSA149.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-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 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177190862) is 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-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(C3CC4(CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C1.
What is the InChIKey of 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PEAGECFNJYDLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N10O5/c1-28(61)57-17-11-39-38(27-57)44(58-14-3-4-29-20-35(30-25-51-54(2)26-30)36(43(49)50)22-41(29)58)53-60(39)31-9-15-55(16-10-31)33-23-48(24-33)12-18-56(19-13-48)32-5-6-34-37(21-32)47(65)59(46(34)64)40-7-8-42(62)52-45(40)63/h5-6,20-22,25-26,31,33,40,43H,3-4,7-19,23-24,27H2,1-2H3,(H,52,62,63).
What are the key properties of 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 889.02 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[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]-7-azaspiro[3.5]nonan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177190862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).