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

C41H50F2N6O6 — CID 166593118

IUPAC3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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)CC2)CC1
InChIInChI=1S/C41H50F2N6O6/c1-25-30(22-32(38(42)43)40(52)45(25)2)28-19-35(54-3)33(36(20-28)55-4)24-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-23-49(41(53)31(27)21-29)34-7-8-37(50)44-39(34)51/h5-6,19-22,26,34,38H,7-18,23-24H2,1-4H3,(H,44,50,51)
InChIKeySEVBDRBEHFAZDL-UHFFFAOYSA-N
MW760.88 g/mol
LogP4.50
Rot. Bonds11

About 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166593118) has the molecular formula C41H50F2N6O6 and a molecular weight of 760.88 g/mol. Its IUPAC name is 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166593118
Molecular FormulaC41H50F2N6O6
Molecular Weight760.88 g/mol
Exact Mass760.38
IUPAC Name3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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)CC2)CC1
InChIInChI=1S/C41H50F2N6O6/c1-25-30(22-32(38(42)43)40(52)45(25)2)28-19-35(54-3)33(36(20-28)55-4)24-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-23-49(41(53)31(27)21-29)34-7-8-37(50)44-39(34)51/h5-6,19-22,26,34,38H,7-18,23-24H2,1-4H3,(H,44,50,51)
InChIKeySEVBDRBEHFAZDL-UHFFFAOYSA-N
XLogP4.50
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[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]-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-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166593118) is 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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)CC2)CC1.
What is the InChIKey of 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SEVBDRBEHFAZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N6O6/c1-25-30(22-32(38(42)43)40(52)45(25)2)28-19-35(54-3)33(36(20-28)55-4)24-47-17-15-46(16-18-47)12-9-26-10-13-48(14-11-26)29-6-5-27-23-49(41(53)31(27)21-29)34-7-8-37(50)44-39(34)51/h5-6,19-22,26,34,38H,7-18,23-24H2,1-4H3,(H,44,50,51).
What are the key properties of 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 760.88 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).