N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H25N3O2 — CID 123602382

IUPACN-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1
InChIInChI=1S/C24H25N3O2/c1-15(28)17-6-8-19(9-7-17)18-4-2-16(3-5-18)12-22(14-25)27-24(29)23-20-10-11-21(13-20)26-23/h2-9,20-23,26H,10-13H2,1H3,(H,27,29)
InChIKeyJPRBAWSCVHJEHX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.25
Rot. Bonds6

About N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123602382) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123602382
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC NameN-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1
InChIInChI=1S/C24H25N3O2/c1-15(28)17-6-8-19(9-7-17)18-4-2-16(3-5-18)12-22(14-25)27-24(29)23-20-10-11-21(13-20)26-23/h2-9,20-23,26H,10-13H2,1H3,(H,27,29)
InChIKeyJPRBAWSCVHJEHX-UHFFFAOYSA-N
XLogP3.25
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130281043
N-[1-cyano-2-[4-(1H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123600134
N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123442011
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 91970499
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 71539000
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 71535066
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471941
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-(1-cyano-2-dibenzofuran-2-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123188424
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 86269539
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123602382) is N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is JPRBAWSCVHJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-15(28)17-6-8-19(9-7-17)18-4-2-16(3-5-18)12-22(14-25)27-24(29)23-20-10-11-21(13-20)26-23/h2-9,20-23,26H,10-13H2,1H3,(H,27,29).
What are the key properties of N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123602382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).