5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H48F2N6O7 — CID 166593124

IUPAC5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cc(C(F)F)c(=O)n(C)c2C)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C41H48F2N6O7/c1-24-29(22-31(37(42)43)39(52)45(24)2)26-19-34(55-3)32(35(20-26)56-4)23-47-17-15-46(16-18-47)12-9-25-10-13-48(14-11-25)27-5-6-28-30(21-27)41(54)49(40(28)53)33-7-8-36(50)44-38(33)51/h5-6,19-22,25,33,37H,7-18,23H2,1-4H3,(H,44,50,51)
InChIKeyFDNMPWWQWLOTIJ-UHFFFAOYSA-N
MW774.87 g/mol
LogP4.14
Rot. Bonds11

About 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166593124) has the molecular formula C41H48F2N6O7 and a molecular weight of 774.87 g/mol. Its IUPAC name is 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166593124
Molecular FormulaC41H48F2N6O7
Molecular Weight774.87 g/mol
Exact Mass774.36
IUPAC Name5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cc(C(F)F)c(=O)n(C)c2C)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C41H48F2N6O7/c1-24-29(22-31(37(42)43)39(52)45(24)2)26-19-34(55-3)32(35(20-26)56-4)23-47-17-15-46(16-18-47)12-9-25-10-13-48(14-11-25)27-5-6-28-30(21-27)41(54)49(40(28)53)33-7-8-36(50)44-38(33)51/h5-6,19-22,25,33,37H,7-18,23H2,1-4H3,(H,44,50,51)
InChIKeyFDNMPWWQWLOTIJ-UHFFFAOYSA-N
XLogP4.14
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166593124) is 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(-c2cc(C(F)F)c(=O)n(C)c2C)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FDNMPWWQWLOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F2N6O7/c1-24-29(22-31(37(42)43)39(52)45(24)2)26-19-34(55-3)32(35(20-26)56-4)23-47-17-15-46(16-18-47)12-9-25-10-13-48(14-11-25)27-5-6-28-30(21-27)41(54)49(40(28)53)33-7-8-36(50)44-38(33)51/h5-6,19-22,25,33,37H,7-18,23H2,1-4H3,(H,44,50,51).
What are the key properties of 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 774.87 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[[4-[5-(difluoromethyl)-1,2-dimethyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166593124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).