N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide

C20H15N5O — CID 178024083

IUPACN-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide
SMILESO=C(NCCC#Cc1cncc2ccccc12)c1nc2ncccc2[nH]1
InChIInChI=1S/C20H15N5O/c26-20(19-24-17-9-5-11-22-18(17)25-19)23-10-4-3-7-15-13-21-12-14-6-1-2-8-16(14)15/h1-2,5-6,8-9,11-13H,4,10H2,(H,23,26)(H,22,24,25)
InChIKeyKWKRZMFVGLRSKV-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.68
Rot. Bonds3

About N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide

N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide (PubChem CID 178024083) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide
PubChem CID178024083
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC NameN-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide
SMILESO=C(NCCC#Cc1cncc2ccccc12)c1nc2ncccc2[nH]1
InChIInChI=1S/C20H15N5O/c26-20(19-24-17-9-5-11-22-18(17)25-19)23-10-4-3-7-15-13-21-12-14-6-1-2-8-16(14)15/h1-2,5-6,8-9,11-13H,4,10H2,(H,23,26)(H,22,24,25)
InChIKeyKWKRZMFVGLRSKV-UHFFFAOYSA-N
XLogP2.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The IUPAC name of N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide (CID 178024083) is N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The canonical SMILES for N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide is O=C(NCCC#Cc1cncc2ccccc12)c1nc2ncccc2[nH]1.
What is the InChIKey of N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The InChIKey is KWKRZMFVGLRSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c26-20(19-24-17-9-5-11-22-18(17)25-19)23-10-4-3-7-15-13-21-12-14-6-1-2-8-16(14)15/h1-2,5-6,8-9,11-13H,4,10H2,(H,23,26)(H,22,24,25).
What are the key properties of N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide?
N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide is sourced from PubChem (CID 178024083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).