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

C24H28N4O3 — CID 20851570

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-30-21-9-7-19(8-10-21)24-26-23(31-27-24)12-11-22(29)25-14-4-15-28-16-13-18-5-2-3-6-20(18)17-28/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)
InChIKeyDVBJIPXNBFTKDM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.24
Rot. Bonds9

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 20851570) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID20851570
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C24H28N4O3/c1-30-21-9-7-19(8-10-21)24-26-23(31-27-24)12-11-22(29)25-14-4-15-28-16-13-18-5-2-3-6-20(18)17-28/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)
InChIKeyDVBJIPXNBFTKDM-UHFFFAOYSA-N
XLogP3.24
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.24
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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
N-[3-(azepan-1-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851549
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-morpholin-4-ylbutyl)propanamide
CID 55742496
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55494091
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 47889008
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 46275103
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
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
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 2028921

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 20851570) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(-c2noc(CCC(=O)NCCCN3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is DVBJIPXNBFTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-30-21-9-7-19(8-10-21)24-26-23(31-27-24)12-11-22(29)25-14-4-15-28-16-13-18-5-2-3-6-20(18)17-28/h2-3,5-10H,4,11-17H2,1H3,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 420.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 20851570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).