3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione

C44H48FN5O5 — CID 165069041

IUPAC3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(CC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C44H48FN5O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)32-20-40(54-2)37(41(21-32)55-3)26-49-14-13-33-29(5-4-6-31(33)24-49)17-27-11-15-50(16-12-27)39-9-7-28(19-38(39)45)18-30-8-10-42(51)47-43(30)52/h4-7,9,19-22,25,27,30H,8,10-18,23-24,26H2,1-3H3,(H,47,51,52)
InChIKeySLIKZYKPGHCIED-UHFFFAOYSA-N
MW745.90 g/mol
LogP5.75
Rot. Bonds10

About 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione

3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione (PubChem CID 165069041) has the molecular formula C44H48FN5O5 and a molecular weight of 745.90 g/mol. Its IUPAC name is 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione
PubChem CID165069041
Molecular FormulaC44H48FN5O5
Molecular Weight745.90 g/mol
Exact Mass745.36
IUPAC Name3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(CC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1
InChIInChI=1S/C44H48FN5O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)32-20-40(54-2)37(41(21-32)55-3)26-49-14-13-33-29(5-4-6-31(33)24-49)17-27-11-15-50(16-12-27)39-9-7-28(19-38(39)45)18-30-8-10-42(51)47-43(30)52/h4-7,9,19-22,25,27,30H,8,10-18,23-24,26H2,1-3H3,(H,47,51,52)
InChIKeySLIKZYKPGHCIED-UHFFFAOYSA-N
XLogP5.75
TPSA105.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione (CID 165069041) is 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc(CC5CCC(=O)NC5=O)cc4F)CC3)cccc2C1.
What is the InChIKey of 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?
The InChIKey is SLIKZYKPGHCIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48FN5O5/c1-48-25-36(34-22-46-23-35(34)44(48)53)32-20-40(54-2)37(41(21-32)55-3)26-49-14-13-33-29(5-4-6-31(33)24-49)17-27-11-15-50(16-12-27)39-9-7-28(19-38(39)45)18-30-8-10-42(51)47-43(30)52/h4-7,9,19-22,25,27,30H,8,10-18,23-24,26H2,1-3H3,(H,47,51,52).
What are the key properties of 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione?
3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione has a molecular weight of 745.90 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-fluorophenyl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 165069041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).