3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H25N5O2 — CID 58009013

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C30H25N5O2/c1-18-7-3-4-12-24(18)35-22(15-20-9-5-8-19(2)26(20)30(35)37)17-34-25-13-14-32-29(31)27(25)28(33-34)21-10-6-11-23(36)16-21/h3-16,36H,17H2,1-2H3,(H2,31,32)
InChIKeyMFZWHOXYPHSNKE-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.36
Rot. Bonds4

About 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58009013) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58009013
Molecular FormulaC30H25N5O2
Molecular Weight487.56 g/mol
Exact Mass487.20
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C30H25N5O2/c1-18-7-3-4-12-24(18)35-22(15-20-9-5-8-19(2)26(20)30(35)37)17-34-25-13-14-32-29(31)27(25)28(33-34)21-10-6-11-23(36)16-21/h3-16,36H,17H2,1-2H3,(H2,31,32)
InChIKeyMFZWHOXYPHSNKE-UHFFFAOYSA-N
XLogP5.36
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58009013) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)nccc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is MFZWHOXYPHSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2/c1-18-7-3-4-12-24(18)35-22(15-20-9-5-8-19(2)26(20)30(35)37)17-34-25-13-14-32-29(31)27(25)28(33-34)21-10-6-11-23(36)16-21/h3-16,36H,17H2,1-2H3,(H2,31,32).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 487.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58009013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).