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

C42H45F2N7O5 — CID 164719683

IUPAC3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)C1
InChIInChI=1S/C42H45F2N7O5/c1-49-22-32(31-19-45-48-39(31)41(49)54)28-17-36(55-2)33(37(18-28)56-3)23-50-15-13-30-26(20-50)5-4-6-27(30)21-51-16-14-34(42(43,44)24-51)25-7-9-29(10-8-25)46-35-11-12-38(52)47-40(35)53/h4-10,17-19,22,34-35,46H,11-16,20-21,23-24H2,1-3H3,(H,45,48)(H,47,52,53)
InChIKeyNEPJSHRLSCLGJN-UHFFFAOYSA-N
MW765.86 g/mol
LogP5.35
Rot. Bonds10

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

3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164719683) has the molecular formula C42H45F2N7O5 and a molecular weight of 765.86 g/mol. Its IUPAC name is 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID164719683
Molecular FormulaC42H45F2N7O5
Molecular Weight765.86 g/mol
Exact Mass765.35
IUPAC Name3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)C1
InChIInChI=1S/C42H45F2N7O5/c1-49-22-32(31-19-45-48-39(31)41(49)54)28-17-36(55-2)33(37(18-28)56-3)23-50-15-13-30-26(20-50)5-4-6-27(30)21-51-16-14-34(42(43,44)24-51)25-7-9-29(10-8-25)46-35-11-12-38(52)47-40(35)53/h4-10,17-19,22,34-35,46H,11-16,20-21,23-24H2,1-3H3,(H,45,48)(H,47,52,53)
InChIKeyNEPJSHRLSCLGJN-UHFFFAOYSA-N
XLogP5.35
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (CID 164719683) is 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(cccc2CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)C1.
What is the InChIKey of 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is NEPJSHRLSCLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N7O5/c1-49-22-32(31-19-45-48-39(31)41(49)54)28-17-36(55-2)33(37(18-28)56-3)23-50-15-13-30-26(20-50)5-4-6-27(30)21-51-16-14-34(42(43,44)24-51)25-7-9-29(10-8-25)46-35-11-12-38(52)47-40(35)53/h4-10,17-19,22,34-35,46H,11-16,20-21,23-24H2,1-3H3,(H,45,48)(H,47,52,53).
What are the key properties of 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 765.86 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).