N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

C27H32N4O3 — CID 11568824

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1nnc(-c2ccc3ccccc3c2)o1
InChIInChI=1S/C27H32N4O3/c1-2-22(32)8-5-9-23(28-26(33)27-12-15-31(16-13-27)17-14-27)25-30-29-24(34-25)21-11-10-19-6-3-4-7-20(19)18-21/h3-4,6-7,10-11,18,23H,2,5,8-9,12-17H2,1H3,(H,28,33)/t23-/m0/s1
InChIKeyOKZJMZLPCYPWPZ-QHCPKHFHSA-N
MW460.58 g/mol
LogP4.68
Rot. Bonds9

About N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide

N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (PubChem CID 11568824) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
PubChem CID11568824
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
SMILESCCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1nnc(-c2ccc3ccccc3c2)o1
InChIInChI=1S/C27H32N4O3/c1-2-22(32)8-5-9-23(28-26(33)27-12-15-31(16-13-27)17-14-27)25-30-29-24(34-25)21-11-10-19-6-3-4-7-20(19)18-21/h3-4,6-7,10-11,18,23H,2,5,8-9,12-17H2,1H3,(H,28,33)/t23-/m0/s1
InChIKeyOKZJMZLPCYPWPZ-QHCPKHFHSA-N
XLogP4.68
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]azetidine-3-carboxamide
CID 67267522
N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]-2-(1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl)acetamide
CID 67267518
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-7-oxononyl]propanamide;2,2,2-trifluoroacetic acid
CID 171929618
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
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 87331949
dimethyl-[2-methyl-1-[[(1S)-1-(5-naphthalen-2-yl-1,3-oxazol-2-yl)-7-oxononyl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 87331646
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
CID 11670175
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
3-(dimethylamino)-N-[(1S)-1-[5-(4-methoxyquinolin-2-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 87331442
1-methyl-N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]piperidine-4-carboxamide
CID 118275137

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide (CID 11568824) is N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-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-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is CCC(=O)CCC[C@H](NC(=O)C12CCN(CC1)CC2)c1nnc(-c2ccc3ccccc3c2)o1.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
The InChIKey is OKZJMZLPCYPWPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-2-22(32)8-5-9-23(28-26(33)27-12-15-31(16-13-27)17-14-27)25-30-29-24(34-25)21-11-10-19-6-3-4-7-20(19)18-21/h3-4,6-7,10-11,18,23H,2,5,8-9,12-17H2,1H3,(H,28,33)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide?
N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide is sourced from PubChem (CID 11568824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).