2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione

C45H47FN10O5 — CID 146410273

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN10O5/c46-30-10-5-9-29(27-30)34-14-8-22-54(34)39-19-18-37-48-28-36(56(37)51-39)32-12-7-15-38(49-32)52-23-25-53(26-24-52)41(58)16-3-1-2-4-21-47-33-13-6-11-31-42(33)45(61)55(44(31)60)35-17-20-40(57)50-43(35)59/h5-7,9-13,15,18-19,27-28,34-35,47H,1-4,8,14,16-17,20-26H2,(H,50,57,59)/t34-,35?/m1/s1
InChIKeyFUIPOZKPQFMWHV-IFDNYZKCSA-N
MW826.93 g/mol
LogP5.38
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione (PubChem CID 146410273) has the molecular formula C45H47FN10O5 and a molecular weight of 826.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione
PubChem CID146410273
Molecular FormulaC45H47FN10O5
Molecular Weight826.93 g/mol
Exact Mass826.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47FN10O5/c46-30-10-5-9-29(27-30)34-14-8-22-54(34)39-19-18-37-48-28-36(56(37)51-39)32-12-7-15-38(49-32)52-23-25-53(26-24-52)41(58)16-3-1-2-4-21-47-33-13-6-11-31-42(33)45(61)55(44(31)60)35-17-20-40(57)50-43(35)59/h5-7,9-13,15,18-19,27-28,34-35,47H,1-4,8,14,16-17,20-26H2,(H,50,57,59)/t34-,35?/m1/s1
InChIKeyFUIPOZKPQFMWHV-IFDNYZKCSA-N
XLogP5.38
TPSA165.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione (CID 146410273) is 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione?
The InChIKey is FUIPOZKPQFMWHV-IFDNYZKCSA-N. The full InChI is InChI=1S/C45H47FN10O5/c46-30-10-5-9-29(27-30)34-14-8-22-54(34)39-19-18-37-48-28-36(56(37)51-39)32-12-7-15-38(49-32)52-23-25-53(26-24-52)41(58)16-3-1-2-4-21-47-33-13-6-11-31-42(33)45(61)55(44(31)60)35-17-20-40(57)50-43(35)59/h5-7,9-13,15,18-19,27-28,34-35,47H,1-4,8,14,16-17,20-26H2,(H,50,57,59)/t34-,35?/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione has a molecular weight of 826.93 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 146410273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).