N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide

C22H24N4O4 — CID 86938678

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccco2)no1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O4/c27-19(9-10-20-24-22(25-30-20)18-7-4-14-29-18)23-12-3-8-21(28)26-13-11-16-5-1-2-6-17(16)15-26/h1-2,4-7,14H,3,8-13,15H2,(H,23,27)
InChIKeyRAZFULYSDJOKRI-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.74
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 86938678) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID86938678
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccco2)no1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H24N4O4/c27-19(9-10-20-24-22(25-30-20)18-7-4-14-29-18)23-12-3-8-21(28)26-13-11-16-5-1-2-6-17(16)15-26/h1-2,4-7,14H,3,8-13,15H2,(H,23,27)
InChIKeyRAZFULYSDJOKRI-UHFFFAOYSA-N
XLogP2.74
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 36741660
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851570
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 86938667
1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 32535444
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119249678
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 134018961
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 86986082
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 36747424
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645557

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide (CID 86938678) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(-c2ccco2)no1)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is RAZFULYSDJOKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-19(9-10-20-24-22(25-30-20)18-7-4-14-29-18)23-12-3-8-21(28)26-13-11-16-5-1-2-6-17(16)15-26/h1-2,4-7,14H,3,8-13,15H2,(H,23,27).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 86938678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).