3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H63F2N11O5 — CID 166982800

IUPAC3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCN3CCC(CCNc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C49H63F2N11O5/c1-30(63)60-22-15-39(38(29-60)46(52)61-17-4-5-32-25-36(33-27-54-57(2)28-33)37(45(50)51)26-42(32)61)55-34-13-20-59(21-14-34)24-23-58-18-11-31(12-19-58)10-16-53-40-7-3-6-35-44(40)49(67)62(48(35)66)41-8-9-43(64)56-47(41)65/h3,6-7,25-28,31,34,41,45,49,52-53,55,67H,4-5,8-24,29H2,1-2H3,(H,56,64,65)/b52-46+
InChIKeyHEHPVZRCBNATLD-ZPJHIAIQSA-N
MW924.11 g/mol
LogP4.78
Rot. Bonds13

About 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166982800) has the molecular formula C49H63F2N11O5 and a molecular weight of 924.11 g/mol. Its IUPAC name is 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166982800
Molecular FormulaC49H63F2N11O5
Molecular Weight924.11 g/mol
Exact Mass923.50
IUPAC Name3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCN3CCC(CCNc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C49H63F2N11O5/c1-30(63)60-22-15-39(38(29-60)46(52)61-17-4-5-32-25-36(33-27-54-57(2)28-33)37(45(50)51)26-42(32)61)55-34-13-20-59(21-14-34)24-23-58-18-11-31(12-19-58)10-16-53-40-7-3-6-35-44(40)49(67)62(48(35)66)41-8-9-43(64)56-47(41)65/h3,6-7,25-28,31,34,41,45,49,52-53,55,67H,4-5,8-24,29H2,1-2H3,(H,56,64,65)/b52-46+
InChIKeyHEHPVZRCBNATLD-ZPJHIAIQSA-N
XLogP4.78
TPSA182.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.11
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-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-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166982800) is 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(\C1=C(NC2CCN(CCN3CCC(CCNc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HEHPVZRCBNATLD-ZPJHIAIQSA-N. The full InChI is InChI=1S/C49H63F2N11O5/c1-30(63)60-22-15-39(38(29-60)46(52)61-17-4-5-32-25-36(33-27-54-57(2)28-33)37(45(50)51)26-42(32)61)55-34-13-20-59(21-14-34)24-23-58-18-11-31(12-19-58)10-16-53-40-7-3-6-35-44(40)49(67)62(48(35)66)41-8-9-43(64)56-47(41)65/h3,6-7,25-28,31,34,41,45,49,52-53,55,67H,4-5,8-24,29H2,1-2H3,(H,56,64,65)/b52-46+.
What are the key properties of 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 924.11 g/mol, XLogP of 4.78, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[1-[2-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]ethyl]piperidin-4-yl]ethylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166982800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).