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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H57F2N11O5 — CID 171399426

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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCN3CCOC(CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C47H57F2N11O5/c1-29(61)57-16-12-40-38(27-57)45(58-13-4-5-30-21-35(31-23-51-54(2)25-31)36(44(48)49)22-42(30)58)53-60(40)32-10-14-55(15-11-32)17-18-56-19-20-65-33(26-56)24-50-39-7-3-6-34-37(39)28-59(47(34)64)41-8-9-43(62)52-46(41)63/h3,6-7,21-23,25,32-33,41,44,50H,4-5,8-20,24,26-28H2,1-2H3,(H,52,62,63)
InChIKeyMPUJHNWRVIZYCD-UHFFFAOYSA-N
MW894.04 g/mol
LogP4.42
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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171399426) has the molecular formula C47H57F2N11O5 and a molecular weight of 894.04 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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171399426
Molecular FormulaC47H57F2N11O5
Molecular Weight894.04 g/mol
Exact Mass893.45
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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CCN3CCOC(CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)C1
InChIInChI=1S/C47H57F2N11O5/c1-29(61)57-16-12-40-38(27-57)45(58-13-4-5-30-21-35(31-23-51-54(2)25-31)36(44(48)49)22-42(30)58)53-60(40)32-10-14-55(15-11-32)17-18-56-19-20-65-33(26-56)24-50-39-7-3-6-34-37(39)28-59(47(34)64)41-8-9-43(62)52-46(41)63/h3,6-7,21-23,25,32-33,41,44,50H,4-5,8-20,24,26-28H2,1-2H3,(H,52,62,63)
InChIKeyMPUJHNWRVIZYCD-UHFFFAOYSA-N
XLogP4.42
TPSA153.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.04
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171399426) 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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-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(CCN3CCOC(CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MPUJHNWRVIZYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F2N11O5/c1-29(61)57-16-12-40-38(27-57)45(58-13-4-5-30-21-35(31-23-51-54(2)25-31)36(44(48)49)22-42(30)58)53-60(40)32-10-14-55(15-11-32)17-18-56-19-20-65-33(26-56)24-50-39-7-3-6-34-37(39)28-59(47(34)64)41-8-9-43(62)52-46(41)63/h3,6-7,21-23,25,32-33,41,44,50H,4-5,8-20,24,26-28H2,1-2H3,(H,52,62,63).
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]morpholin-2-yl]methylamino]-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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 894.04 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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]morpholin-2-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).