4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H55F2N11O6 — CID 167386109

IUPAC4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCN3CCOC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C47H55F2N11O6/c1-28(61)57-16-12-38-36(27-57)44(58-13-4-5-29-21-34(30-23-51-54(2)25-30)35(43(48)49)22-40(29)58)53-60(38)31-10-14-55(15-11-31)17-18-56-19-20-66-32(26-56)24-50-37-7-3-6-33-42(37)47(65)59(46(33)64)39-8-9-41(62)52-45(39)63/h3,6-7,21-23,25,31-32,39,43,50H,4-5,8-20,24,26-27H2,1-2H3,(H,52,62,63)
InChIKeyQHIKOBJNAADESC-UHFFFAOYSA-N
MW908.02 g/mol
LogP4.06
Rot. Bonds11

About 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167386109) has the molecular formula C47H55F2N11O6 and a molecular weight of 908.02 g/mol. Its IUPAC name is 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167386109
Molecular FormulaC47H55F2N11O6
Molecular Weight908.02 g/mol
Exact Mass907.43
IUPAC Name4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCN3CCOC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C47H55F2N11O6/c1-28(61)57-16-12-38-36(27-57)44(58-13-4-5-29-21-34(30-23-51-54(2)25-30)35(43(48)49)22-40(29)58)53-60(38)31-10-14-55(15-11-31)17-18-56-19-20-66-32(26-56)24-50-37-7-3-6-33-42(37)47(65)59(46(33)64)39-8-9-41(62)52-45(39)63/h3,6-7,21-23,25,31-32,39,43,50H,4-5,8-20,24,26-27H2,1-2H3,(H,52,62,63)
InChIKeyQHIKOBJNAADESC-UHFFFAOYSA-N
XLogP4.06
TPSA170.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.02
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-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-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167386109) is 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-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(CCN3CCOC(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1.
What is the InChIKey of 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QHIKOBJNAADESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F2N11O6/c1-28(61)57-16-12-38-36(27-57)44(58-13-4-5-29-21-34(30-23-51-54(2)25-30)35(43(48)49)22-40(29)58)53-60(38)31-10-14-55(15-11-31)17-18-56-19-20-66-32(26-56)24-50-37-7-3-6-33-42(37)47(65)59(46(33)64)39-8-9-41(62)52-45(39)63/h3,6-7,21-23,25,31-32,39,43,50H,4-5,8-20,24,26-27H2,1-2H3,(H,52,62,63).
What are the key properties of 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 908.02 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[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]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167386109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).