2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C26H24N4O3 — CID 155390674

IUPAC2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12
InChIInChI=1S/C26H24N4O3/c31-24(29-21-12-26(13-21)10-19(11-26)25(32)33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20/h1-8,14-15,19,21H,9-13H2,(H,29,31)(H,32,33)
InChIKeyXJKQQTLQGIAMOV-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.85
Rot. Bonds5

About 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 155390674) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID155390674
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12
InChIInChI=1S/C26H24N4O3/c31-24(29-21-12-26(13-21)10-19(11-26)25(32)33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20/h1-8,14-15,19,21H,9-13H2,(H,29,31)(H,32,33)
InChIKeyXJKQQTLQGIAMOV-UHFFFAOYSA-N
XLogP3.85
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 155390674) is 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12.
What is the InChIKey of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is XJKQQTLQGIAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-24(29-21-12-26(13-21)10-19(11-26)25(32)33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20/h1-8,14-15,19,21H,9-13H2,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 155390674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).