2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

C25H26ClFN4O3 — CID 135991097

IUPAC2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCN2CCCCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12
InChIInChI=1S/C25H26ClFN4O3/c1-14-20-22-21(23(28-25(20)30-29-14)15-6-7-18(32)16(26)12-15)17(27)13-19(24(22)33-2)34-11-10-31-8-4-3-5-9-31/h6-7,12-13,32H,3-5,8-11H2,1-2H3,(H,28,29,30)
InChIKeyOISYUOSAHZRSAK-UHFFFAOYSA-N
MW484.96 g/mol
LogP5.46
Rot. Bonds6

About 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (PubChem CID 135991097) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
PubChem CID135991097
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1c(OCCN2CCCCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12
InChIInChI=1S/C25H26ClFN4O3/c1-14-20-22-21(23(28-25(20)30-29-14)15-6-7-18(32)16(26)12-15)17(27)13-19(24(22)33-2)34-11-10-31-8-4-3-5-9-31/h6-7,12-13,32H,3-5,8-11H2,1-2H3,(H,28,29,30)
InChIKeyOISYUOSAHZRSAK-UHFFFAOYSA-N
XLogP5.46
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991099
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
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
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
6,9-difluoro-5-(2-fluorophenyl)-8-(2-methoxyethoxy)-1-methyl-2H-pyrazolo[3,4-c]isoquinoline
CID 58810010
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
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
4-[3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N'-hydroxy-1,3-thiazole-2-carboximidamide;hydrochloride
CID 135753330
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320
4-(4-fluorophenyl)-2-methyl-6-(2-piperidin-1-ylethoxy)pyrimidine
CID 21256796
2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20989993

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The IUPAC name of 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) is 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.
What is the SMILES notation for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The canonical SMILES for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is COc1c(OCCN2CCCCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c12.
What is the InChIKey of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The InChIKey is OISYUOSAHZRSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-14-20-22-21(23(28-25(20)30-29-14)15-6-7-18(32)16(26)12-15)17(27)13-19(24(22)33-2)34-11-10-31-8-4-3-5-9-31/h6-7,12-13,32H,3-5,8-11H2,1-2H3,(H,28,29,30).
What are the key properties of 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol has a molecular weight of 484.96 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is sourced from PubChem (CID 135991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).