N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide

C26H25N3O — CID 142838836

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide
SMILESC=C(C#N)c1cccc(-c2cccc3c2CC(C(=O)NC2CN4CCC2CC4)=C3)c1
InChIInChI=1S/C26H25N3O/c1-17(15-27)19-4-2-5-20(12-19)23-7-3-6-21-13-22(14-24(21)23)26(30)28-25-16-29-10-8-18(25)9-11-29/h2-7,12-13,18,25H,1,8-11,14,16H2,(H,28,30)
InChIKeyKNXAHEPHVSUEQZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.04
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide (PubChem CID 142838836) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide
PubChem CID142838836
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide
SMILESC=C(C#N)c1cccc(-c2cccc3c2CC(C(=O)NC2CN4CCC2CC4)=C3)c1
InChIInChI=1S/C26H25N3O/c1-17(15-27)19-4-2-5-20(12-19)23-7-3-6-21-13-22(14-24(21)23)26(30)28-25-16-29-10-8-18(25)9-11-29/h2-7,12-13,18,25H,1,8-11,14,16H2,(H,28,30)
InChIKeyKNXAHEPHVSUEQZ-UHFFFAOYSA-N
XLogP4.04
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-cyano-3-pyridinyl)benzamide
CID 125161692
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N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyano-4-phenylthiophene-2-carboxamide
CID 18180881
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 142838813
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide (CID 142838836) is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide is C=C(C#N)c1cccc(-c2cccc3c2CC(C(=O)NC2CN4CCC2CC4)=C3)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide?
The InChIKey is KNXAHEPHVSUEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-17(15-27)19-4-2-5-20(12-19)23-7-3-6-21-13-22(14-24(21)23)26(30)28-25-16-29-10-8-18(25)9-11-29/h2-7,12-13,18,25H,1,8-11,14,16H2,(H,28,30).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 4.04, 4 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)-7-[3-(1-cyanoethenyl)phenyl]-1H-indene-2-carboxamide is sourced from PubChem (CID 142838836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).