2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

C34H35FN6O5 — CID 155469971

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(Cc7ccc(F)cc7)CCC6)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C34H35FN6O5/c35-23-7-5-21(6-8-23)17-34(13-2-14-34)33(46)39-15-11-24(12-16-39)40-20-22(19-37-40)18-36-26-4-1-3-25-29(26)32(45)41(31(25)44)27-9-10-28(42)38-30(27)43/h1,3-8,19-20,24,27,36H,2,9-18H2,(H,38,42,43)
InChIKeyUGYVJDMQIBFFIK-UHFFFAOYSA-N
MW626.69 g/mol
LogP3.61
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (PubChem CID 155469971) has the molecular formula C34H35FN6O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
PubChem CID155469971
Molecular FormulaC34H35FN6O5
Molecular Weight626.69 g/mol
Exact Mass626.27
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(Cc7ccc(F)cc7)CCC6)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C34H35FN6O5/c35-23-7-5-21(6-8-23)17-34(13-2-14-34)33(46)39-15-11-24(12-16-39)40-20-22(19-37-40)18-36-26-4-1-3-25-29(26)32(45)41(31(25)44)27-9-10-28(42)38-30(27)43/h1,3-8,19-20,24,27,36H,2,9-18H2,(H,38,42,43)
InChIKeyUGYVJDMQIBFFIK-UHFFFAOYSA-N
XLogP3.61
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione (CID 155469971) is 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(Cc7ccc(F)cc7)CCC6)CC5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
The InChIKey is UGYVJDMQIBFFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O5/c35-23-7-5-21(6-8-23)17-34(13-2-14-34)33(46)39-15-11-24(12-16-39)40-20-22(19-37-40)18-36-26-4-1-3-25-29(26)32(45)41(31(25)44)27-9-10-28(42)38-30(27)43/h1,3-8,19-20,24,27,36H,2,9-18H2,(H,38,42,43).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione has a molecular weight of 626.69 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-[(4-fluorophenyl)methyl]cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 155469971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).