N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide

C27H40N4O2 — CID 71563026

IUPACN-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIInChI=1S/C27H40N4O2/c1-6-7-8-9-31-16-20(22(32)21-23(26(2,3)4)29-30(5)25(21)31)24(33)28-27-13-17-10-18(14-27)12-19(11-17)15-27/h16-19H,6-15H2,1-5H3,(H,28,33)
InChIKeyHVARCGCHTAQUHJ-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.92
Rot. Bonds6

About N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide

N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 71563026) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID71563026
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIInChI=1S/C27H40N4O2/c1-6-7-8-9-31-16-20(22(32)21-23(26(2,3)4)29-30(5)25(21)31)24(33)28-27-13-17-10-18(14-27)12-19(11-17)15-27/h16-19H,6-15H2,1-5H3,(H,28,33)
InChIKeyHVARCGCHTAQUHJ-UHFFFAOYSA-N
XLogP4.92
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide (CID 71563026) is N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21.
What is the InChIKey of N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is HVARCGCHTAQUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-6-7-8-9-31-16-20(22(32)21-23(26(2,3)4)29-30(5)25(21)31)24(33)28-27-13-17-10-18(14-27)12-19(11-17)15-27/h16-19H,6-15H2,1-5H3,(H,28,33).
What are the key properties of N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide?
N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 452.64 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 71563026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).