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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Related Compounds

N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023481
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
N-[2-(pyridin-3-ylamino)ethyl]-1H-benzimidazole-2-carboxamide
CID 56711500
4-(1H-imidazo[4,5-b]pyridin-2-yl)benzohydrazide
CID 138857529
4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 162040709
pyridin-3-yl 1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 164704440
8-methyl-5-(7-phenylhept-1-ynyl)quinoline
CID 123763998
4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 134277119
CID 59368109
CID 59368109
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 143226899
N-[(E,2S)-5-(5-cyano-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023743
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744

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).