2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

C25H27BrN4O3 — CID 135990991

IUPAC2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1ccc2c(-c3ccc(O)c(Br)c3)nc3n[nH]c(C)c3c2c1OCC1CCN(C)CC1
InChIInChI=1S/C25H27BrN4O3/c1-14-21-22-17(23(27-25(21)29-28-14)16-4-6-19(31)18(26)12-16)5-7-20(32-3)24(22)33-13-15-8-10-30(2)11-9-15/h4-7,12,15,31H,8-11,13H2,1-3H3,(H,27,28,29)
InChIKeyYJAWWVKWVWCWOS-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.28
Rot. Bonds5

About 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (PubChem CID 135990991) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.

Molecular Properties

Compound Name2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
PubChem CID135990991
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1ccc2c(-c3ccc(O)c(Br)c3)nc3n[nH]c(C)c3c2c1OCC1CCN(C)CC1
InChIInChI=1S/C25H27BrN4O3/c1-14-21-22-17(23(27-25(21)29-28-14)16-4-6-19(31)18(26)12-16)5-7-20(32-3)24(22)33-13-15-8-10-30(2)11-9-15/h4-7,12,15,31H,8-11,13H2,1-3H3,(H,27,28,29)
InChIKeyYJAWWVKWVWCWOS-UHFFFAOYSA-N
XLogP5.28
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991075
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
4-(7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-ethoxyphenol
CID 135436649
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
4-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpiperidine
CID 58748493
2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991018
tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
CID 68953467
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991097
4-(6-bromo-8-methoxy-1,7-dimethyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135991058
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991106
4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,16-octaen-11-yl)-2-(trifluoromethyl)phenol
CID 147327336
1-[[2-[(1-methylpiperidin-4-yl)methoxy]naphthalen-1-yl]methyl]naphthalen-2-ol
CID 166589863

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The IUPAC name of 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (CID 135990991) is 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.
What is the SMILES notation for 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The canonical SMILES for 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is COc1ccc2c(-c3ccc(O)c(Br)c3)nc3n[nH]c(C)c3c2c1OCC1CCN(C)CC1.
What is the InChIKey of 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The InChIKey is YJAWWVKWVWCWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-14-21-22-17(23(27-25(21)29-28-14)16-4-6-19(31)18(26)12-16)5-7-20(32-3)24(22)33-13-15-8-10-30(2)11-9-15/h4-7,12,15,31H,8-11,13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol has a molecular weight of 511.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is sourced from PubChem (CID 135990991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).