N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C30H38N4O2 — CID 87331876

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H38N4O2/c1-2-25(35)10-4-3-5-11-26(33-29(36)30-14-17-34(18-15-30)19-16-30)28-31-21-27(32-28)24-13-12-22-8-6-7-9-23(22)20-24/h6-9,12-13,20-21,26H,2-5,10-11,14-19H2,1H3,(H,31,32)(H,33,36)/t26-/m0/s1
InChIKeyMYGKXJSUMKOAIF-SANMLTNESA-N
MW486.66 g/mol
LogP5.80
Rot. Bonds11

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 87331876) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID87331876
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H38N4O2/c1-2-25(35)10-4-3-5-11-26(33-29(36)30-14-17-34(18-15-30)19-16-30)28-31-21-27(32-28)24-13-12-22-8-6-7-9-23(22)20-24/h6-9,12-13,20-21,26H,2-5,10-11,14-19H2,1H3,(H,31,32)(H,33,36)/t26-/m0/s1
InChIKeyMYGKXJSUMKOAIF-SANMLTNESA-N
XLogP5.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.80
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 N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 87331876) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-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)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCCCC[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)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is MYGKXJSUMKOAIF-SANMLTNESA-N. The full InChI is InChI=1S/C30H38N4O2/c1-2-25(35)10-4-3-5-11-26(33-29(36)30-14-17-34(18-15-30)19-16-30)28-31-21-27(32-28)24-13-12-22-8-6-7-9-23(22)20-24/h6-9,12-13,20-21,26H,2-5,10-11,14-19H2,1H3,(H,31,32)(H,33,36)/t26-/m0/s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.80, 11 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)-7-oxononyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 87331876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).