N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide

C19H19N3O — CID 22243597

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
SMILESC#Cc1ccc2cnc(C(=O)NC3CN4CCC3CC4)cc2c1
InChIInChI=1S/C19H19N3O/c1-2-13-3-4-15-11-20-17(10-16(15)9-13)19(23)21-18-12-22-7-5-14(18)6-8-22/h1,3-4,9-11,14,18H,5-8,12H2,(H,21,23)
InChIKeyHNGLJGHGWADFQD-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.04
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide (PubChem CID 22243597) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
PubChem CID22243597
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
SMILESC#Cc1ccc2cnc(C(=O)NC3CN4CCC3CC4)cc2c1
InChIInChI=1S/C19H19N3O/c1-2-13-3-4-15-11-20-17(10-16(15)9-13)19(23)21-18-12-22-7-5-14(18)6-8-22/h1,3-4,9-11,14,18H,5-8,12H2,(H,21,23)
InChIKeyHNGLJGHGWADFQD-UHFFFAOYSA-N
XLogP2.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487
N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
CID 87925336
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
CID 22243256
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-ethynylpyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 10236439
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynyl-1H-indazole-3-carboxamide
CID 73069346
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[2,3-b]pyridine-6-carboxamide
CID 58651148
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydrofuro[2,3-c]pyridine-5-carboxamide
CID 22047049
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopyrrolidin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10292587
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methylpiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10178168
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopiperazin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10178159

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide (CID 22243597) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide is C#Cc1ccc2cnc(C(=O)NC3CN4CCC3CC4)cc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide?
The InChIKey is HNGLJGHGWADFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-2-13-3-4-15-11-20-17(10-16(15)9-13)19(23)21-18-12-22-7-5-14(18)6-8-22/h1,3-4,9-11,14,18H,5-8,12H2,(H,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide is sourced from PubChem (CID 22243597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).