3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid

C20H30N4O4 — CID 120520330

IUPAC3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc(C)nc2c1cnn2C(C)C
InChIInChI=1S/C20H30N4O4/c1-6-28-9-7-8-23(12-14(4)20(26)27)19(25)16-10-15(5)22-18-17(16)11-21-24(18)13(2)3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,27)
InChIKeyZNKUJNGVDROQDO-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.91
Rot. Bonds10

About 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 120520330) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid
PubChem CID120520330
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc(C)nc2c1cnn2C(C)C
InChIInChI=1S/C20H30N4O4/c1-6-28-9-7-8-23(12-14(4)20(26)27)19(25)16-10-15(5)22-18-17(16)11-21-24(18)13(2)3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,27)
InChIKeyZNKUJNGVDROQDO-UHFFFAOYSA-N
XLogP2.91
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid (CID 120520330) is 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cc(C)nc2c1cnn2C(C)C.
What is the InChIKey of 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is ZNKUJNGVDROQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-6-28-9-7-8-23(12-14(4)20(26)27)19(25)16-10-15(5)22-18-17(16)11-21-24(18)13(2)3/h10-11,13-14H,6-9,12H2,1-5H3,(H,26,27).
What are the key properties of 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 390.48 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120520330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).