N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C28H36N6O2 — CID 87331949

IUPACN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIInChI=1S/C28H36N6O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1
InChIKeyDGCSKLJWDVLUAU-QHCPKHFHSA-N
MW488.64 g/mol
LogP4.59
Rot. Bonds11

About N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 87331949) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID87331949
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1
InChIInChI=1S/C28H36N6O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1
InChIKeyDGCSKLJWDVLUAU-QHCPKHFHSA-N
XLogP4.59
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
CID 147998160
2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
CID 166729453
2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
CID 158712798
(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 172548633
N-[(1S)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)nonyl]-1,3-thiazole-5-carboxamide
CID 159001267
N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 154649113
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-1-ium-2-yl)nonyl]-1-azoniabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87331948
N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932109
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
(9S)-9-[[hydroxy-[(2S)-6-methyl-6-azaspiro[2.5]octan-2-yl]methyl]amino]-9-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonan-3-one
CID 166912609
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 162059405

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 87331949) is N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3nccnc3c2)[nH]1.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is DGCSKLJWDVLUAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-2-21(35)6-4-3-5-7-23(33-27(36)28-10-15-34(16-11-28)17-12-28)26-31-19-25(32-26)20-8-9-22-24(18-20)30-14-13-29-22/h8-9,13-14,18-19,23H,2-7,10-12,15-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 87331949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).