3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide

C26H36N4O2 — CID 44589555

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CC2CCC1C2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H36N4O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32)/t20?,22?,23-/m0/s1
InChIKeySKZJYAADQQZPGE-SDVLMSEASA-N
MW436.60 g/mol
LogP4.65
Rot. Bonds12

About 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide

3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide (PubChem CID 44589555) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide
PubChem CID44589555
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CC2CCC1C2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H36N4O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32)/t20?,22?,23-/m0/s1
InChIKeySKZJYAADQQZPGE-SDVLMSEASA-N
XLogP4.65
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide (CID 44589555) is 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide is CC(=O)CCCCC[C@H](NC(=O)CCN1CC2CCC1C2)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide?
The InChIKey is SKZJYAADQQZPGE-SDVLMSEASA-N. The full InChI is InChI=1S/C26H36N4O2/c1-19(31)8-4-2-7-11-23(26-27-17-24(29-26)21-9-5-3-6-10-21)28-25(32)14-15-30-18-20-12-13-22(30)16-20/h3,5-6,9-10,17,20,22-23H,2,4,7-8,11-16,18H2,1H3,(H,27,29)(H,28,32)/t20?,22?,23-/m0/s1.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide?
3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide has a molecular weight of 436.60 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]propanamide is sourced from PubChem (CID 44589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).