N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C28H34N4O2 — CID 141255004

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C28H34N4O2/c1-2-23(33)8-5-9-24(31-27(34)28-12-15-32(16-13-28)17-14-28)26-29-19-25(30-26)22-11-10-20-6-3-4-7-21(20)18-22/h3-4,6-7,10-11,18-19,24H,2,5,8-9,12-17H2,1H3,(H,29,30)(H,31,34)/t24-/m0/s1
InChIKeyITFHYAJBDMNTEU-DEOSSOPVSA-N
MW458.61 g/mol
LogP5.02
Rot. Bonds9

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 141255004) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID141255004
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C28H34N4O2/c1-2-23(33)8-5-9-24(31-27(34)28-12-15-32(16-13-28)17-14-28)26-29-19-25(30-26)22-11-10-20-6-3-4-7-21(20)18-22/h3-4,6-7,10-11,18-19,24H,2,5,8-9,12-17H2,1H3,(H,29,30)(H,31,34)/t24-/m0/s1
InChIKeyITFHYAJBDMNTEU-DEOSSOPVSA-N
XLogP5.02
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 141255004) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is ITFHYAJBDMNTEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-2-23(33)8-5-9-24(31-27(34)28-12-15-32(16-13-28)17-14-28)26-29-19-25(30-26)22-11-10-20-6-3-4-7-21(20)18-22/h3-4,6-7,10-11,18-19,24H,2,5,8-9,12-17H2,1H3,(H,29,30)(H,31,34)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 141255004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).