3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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

C40H48F2N6O6 — CID 154672411

IUPAC3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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)c2)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C40H48F2N6O6/c1-44-22-28(18-31(37(41)42)39(44)51)27-19-34(53-2)32(35(20-27)54-3)24-46-16-14-45(15-17-46)11-8-25-9-12-47(13-10-25)29-5-4-26-23-48(40(52)30(26)21-29)33-6-7-36(49)43-38(33)50/h4-5,18-22,25,33,37H,6-17,23-24H2,1-3H3,(H,43,49,50)
InChIKeyILKXJNMBEPHVQQ-UHFFFAOYSA-N
MW746.86 g/mol
LogP4.19
Rot. Bonds11

About 3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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-methyl-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 154672411) has the molecular formula C40H48F2N6O6 and a molecular weight of 746.86 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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-methyl-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 CID154672411
Molecular FormulaC40H48F2N6O6
Molecular Weight746.86 g/mol
Exact Mass746.36
IUPAC Name3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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)c2)cc(OC)c1CN1CCN(CCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1
InChIInChI=1S/C40H48F2N6O6/c1-44-22-28(18-31(37(41)42)39(44)51)27-19-34(53-2)32(35(20-27)54-3)24-46-16-14-45(15-17-46)11-8-25-9-12-47(13-10-25)29-5-4-26-23-48(40(52)30(26)21-29)33-6-7-36(49)43-38(33)50/h4-5,18-22,25,33,37H,6-17,23-24H2,1-3H3,(H,43,49,50)
InChIKeyILKXJNMBEPHVQQ-UHFFFAOYSA-N
XLogP4.19
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.86
LogP ≤ 54.19
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-methyl-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-methyl-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-methyl-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 154672411) is 3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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-methyl-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-methyl-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)c2)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-methyl-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 ILKXJNMBEPHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N6O6/c1-44-22-28(18-31(37(41)42)39(44)51)27-19-34(53-2)32(35(20-27)54-3)24-46-16-14-45(15-17-46)11-8-25-9-12-47(13-10-25)29-5-4-26-23-48(40(52)30(26)21-29)33-6-7-36(49)43-38(33)50/h4-5,18-22,25,33,37H,6-17,23-24H2,1-3H3,(H,43,49,50).
What are the key properties of 3-[5-[4-[2-[4-[[4-[5-(difluoromethyl)-1-methyl-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-methyl-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 746.86 g/mol, XLogP of 4.19, 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-methyl-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 154672411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).