3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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

C43H52F2N6O6 — CID 154671980

IUPAC3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)c2C)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C43H52F2N6O6/c1-26-31(20-33(39(44)45)41(54)47(26)2)29-17-36(56-3)34(37(18-29)57-4)23-48-13-9-27(10-14-48)21-49-15-11-43(12-16-49)24-50(25-43)30-6-5-28-22-51(42(55)32(28)19-30)35-7-8-38(52)46-40(35)53/h5-6,17-20,27,35,39H,7-16,21-25H2,1-4H3,(H,46,52,53)
InChIKeyVNQBTWXOZBNZJW-UHFFFAOYSA-N
MW786.92 g/mol
LogP4.89
Rot. Bonds10

About 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)-1,2-dimethyl-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 154671980) has the molecular formula C43H52F2N6O6 and a molecular weight of 786.92 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)-1,2-dimethyl-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 CID154671980
Molecular FormulaC43H52F2N6O6
Molecular Weight786.92 g/mol
Exact Mass786.39
IUPAC Name3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)c2C)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C43H52F2N6O6/c1-26-31(20-33(39(44)45)41(54)47(26)2)29-17-36(56-3)34(37(18-29)57-4)23-48-13-9-27(10-14-48)21-49-15-11-43(12-16-49)24-50(25-43)30-6-5-28-22-51(42(55)32(28)19-30)35-7-8-38(52)46-40(35)53/h5-6,17-20,27,35,39H,7-16,21-25H2,1-4H3,(H,46,52,53)
InChIKeyVNQBTWXOZBNZJW-UHFFFAOYSA-N
XLogP4.89
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.92
LogP ≤ 54.89
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)-1,2-dimethyl-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)-1,2-dimethyl-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)-1,2-dimethyl-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 154671980) is 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)-1,2-dimethyl-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)-1,2-dimethyl-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)c2C)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)-1,2-dimethyl-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 VNQBTWXOZBNZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F2N6O6/c1-26-31(20-33(39(44)45)41(54)47(26)2)29-17-36(56-3)34(37(18-29)57-4)23-48-13-9-27(10-14-48)21-49-15-11-43(12-16-49)24-50(25-43)30-6-5-28-22-51(42(55)32(28)19-30)35-7-8-38(52)46-40(35)53/h5-6,17-20,27,35,39H,7-16,21-25H2,1-4H3,(H,46,52,53).
What are the key properties of 3-[5-[7-[[1-[[4-[5-(difluoromethyl)-1,2-dimethyl-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)-1,2-dimethyl-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 786.92 g/mol, XLogP of 4.89, 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)-1,2-dimethyl-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 154671980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).