3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H50F2N6O6 — CID 154672583

IUPAC3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cc(C(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C42H50F2N6O6/c1-46-21-29(16-32(38(43)44)40(46)53)28-17-35(55-2)33(36(18-28)56-3)23-47-12-8-26(9-13-47)20-48-14-10-42(11-15-48)24-49(25-42)30-5-4-27-22-50(41(54)31(27)19-30)34-6-7-37(51)45-39(34)52/h4-5,16-19,21,26,34,38H,6-15,20,22-25H2,1-3H3,(H,45,51,52)
InChIKeyYFMRBXMHRJIOPK-UHFFFAOYSA-N
MW772.89 g/mol
LogP4.58
Rot. Bonds10

About 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154672583) has the molecular formula C42H50F2N6O6 and a molecular weight of 772.89 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154672583
Molecular FormulaC42H50F2N6O6
Molecular Weight772.89 g/mol
Exact Mass772.38
IUPAC Name3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cc(C(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C42H50F2N6O6/c1-46-21-29(16-32(38(43)44)40(46)53)28-17-35(55-2)33(36(18-28)56-3)23-47-12-8-26(9-13-47)20-48-14-10-42(11-15-48)24-49(25-42)30-5-4-27-22-50(41(54)31(27)19-30)34-6-7-37(51)45-39(34)52/h4-5,16-19,21,26,34,38H,6-15,20,22-25H2,1-3H3,(H,45,51,52)
InChIKeyYFMRBXMHRJIOPK-UHFFFAOYSA-N
XLogP4.58
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.89
LogP ≤ 54.58
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-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-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-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154672583) is 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cc(C(F)F)c(=O)n(C)c2)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)CC1.
What is the InChIKey of 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YFMRBXMHRJIOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N6O6/c1-46-21-29(16-32(38(43)44)40(46)53)28-17-35(55-2)33(36(18-28)56-3)23-47-12-8-26(9-13-47)20-48-14-10-42(11-15-48)24-49(25-42)30-5-4-27-22-50(41(54)31(27)19-30)34-6-7-37(51)45-39(34)52/h4-5,16-19,21,26,34,38H,6-15,20,22-25H2,1-3H3,(H,45,51,52).
What are the key properties of 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 772.89 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154672583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).