N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide

C18H18N4O — CID 22243256

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
SMILESN#Cc1cccc2cnc(C(=O)NC3CN4CCC3CC4)cc12
InChIInChI=1S/C18H18N4O/c19-9-13-2-1-3-14-10-20-16(8-15(13)14)18(23)21-17-11-22-6-4-12(17)5-7-22/h1-3,8,10,12,17H,4-7,11H2,(H,21,23)
InChIKeyQVACIBZHJGVOEQ-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.93
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide (PubChem CID 22243256) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
PubChem CID22243256
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
SMILESN#Cc1cccc2cnc(C(=O)NC3CN4CCC3CC4)cc12
InChIInChI=1S/C18H18N4O/c19-9-13-2-1-3-14-10-20-16(8-15(13)14)18(23)21-17-11-22-6-4-12(17)5-7-22/h1-3,8,10,12,17H,4-7,11H2,(H,21,23)
InChIKeyQVACIBZHJGVOEQ-UHFFFAOYSA-N
XLogP1.93
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-ethynylisoquinoline-3-carboxamide
CID 22243597
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-(1-azabicyclo[2.2.2]octan-3-yl)-3-formylfuro[2,3-c]pyridine-5-carboxamide
CID 22047077
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)-3-ethenylfuro[2,3-c]pyridine-5-carboxamide
CID 22047414
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-cyano-3-pyridinyl)benzamide
CID 125161692
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide (CID 22243256) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide is N#Cc1cccc2cnc(C(=O)NC3CN4CCC3CC4)cc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide?
The InChIKey is QVACIBZHJGVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-9-13-2-1-3-14-10-20-16(8-15(13)14)18(23)21-17-11-22-6-4-12(17)5-7-22/h1-3,8,10,12,17H,4-7,11H2,(H,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide is sourced from PubChem (CID 22243256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).