3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H53F2N9O5 — CID 167386119

IUPAC3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)C1
InChIInChI=1S/C49H53F2N9O5/c1-30(61)57-22-17-41-40(27-57)47(58-18-4-5-33-23-37(34-25-52-55(2)26-34)38(46(50)51)24-43(33)58)54-60(41)35-15-20-56(21-16-35)19-14-31-8-10-32(11-9-31)29-65-44-7-3-6-36-39(44)28-59(49(36)64)42-12-13-45(62)53-48(42)63/h3,6-11,23-26,35,42,46H,4-5,12-22,27-29H2,1-2H3,(H,53,62,63)
InChIKeyXUERCJHWTRAGLM-UHFFFAOYSA-N
MW886.02 g/mol
LogP6.43
Rot. Bonds11

About 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167386119) has the molecular formula C49H53F2N9O5 and a molecular weight of 886.02 g/mol. Its IUPAC name is 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167386119
Molecular FormulaC49H53F2N9O5
Molecular Weight886.02 g/mol
Exact Mass885.41
IUPAC Name3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)C1
InChIInChI=1S/C49H53F2N9O5/c1-30(61)57-22-17-41-40(27-57)47(58-18-4-5-33-23-37(34-25-52-55(2)26-34)38(46(50)51)24-43(33)58)54-60(41)35-15-20-56(21-16-35)19-14-31-8-10-32(11-9-31)29-65-44-7-3-6-36-39(44)28-59(49(36)64)42-12-13-45(62)53-48(42)63/h3,6-11,23-26,35,42,46H,4-5,12-22,27-29H2,1-2H3,(H,53,62,63)
InChIKeyXUERCJHWTRAGLM-UHFFFAOYSA-N
XLogP6.43
TPSA138.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.02
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167386119) is 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)C1.
What is the InChIKey of 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XUERCJHWTRAGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53F2N9O5/c1-30(61)57-22-17-41-40(27-57)47(58-18-4-5-33-23-37(34-25-52-55(2)26-34)38(46(50)51)24-43(33)58)54-60(41)35-15-20-56(21-16-35)19-14-31-8-10-32(11-9-31)29-65-44-7-3-6-36-39(44)28-59(49(36)64)42-12-13-45(62)53-48(42)63/h3,6-11,23-26,35,42,46H,4-5,12-22,27-29H2,1-2H3,(H,53,62,63).
What are the key properties of 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 886.02 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[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]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).