2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C20H20N4O3 — CID 167791761

IUPAC2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCn1ncc2cc(C(=O)N3Cc4ccccc4C(C(=O)O)C3)c(C)nc21
InChIInChI=1S/C20H20N4O3/c1-3-24-18-14(9-21-24)8-16(12(2)22-18)19(25)23-10-13-6-4-5-7-15(13)17(11-23)20(26)27/h4-9,17H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyXPROBEAZLASIQL-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.58
Rot. Bonds3

About 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 167791761) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID167791761
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCn1ncc2cc(C(=O)N3Cc4ccccc4C(C(=O)O)C3)c(C)nc21
InChIInChI=1S/C20H20N4O3/c1-3-24-18-14(9-21-24)8-16(12(2)22-18)19(25)23-10-13-6-4-5-7-15(13)17(11-23)20(26)27/h4-9,17H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyXPROBEAZLASIQL-UHFFFAOYSA-N
XLogP2.58
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 167791761) is 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCn1ncc2cc(C(=O)N3Cc4ccccc4C(C(=O)O)C3)c(C)nc21.
What is the InChIKey of 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XPROBEAZLASIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-24-18-14(9-21-24)8-16(12(2)22-18)19(25)23-10-13-6-4-5-7-15(13)17(11-23)20(26)27/h4-9,17H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 167791761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).