3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole

C21H21N3O — CID 36721570

IUPAC3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole
SMILESc1ccc([C@@H]2CN(Cc3nc(C4CC4)no3)Cc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-2-6-15(7-3-1)19-13-24(12-17-8-4-5-9-18(17)19)14-20-22-21(23-25-20)16-10-11-16/h1-9,16,19H,10-14H2/t19-/m0/s1
InChIKeyPAAJPQUOVIGIPN-IBGZPJMESA-N
MW331.42 g/mol
LogP4.09
Rot. Bonds4

About 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 36721570) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID36721570
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole
SMILESc1ccc([C@@H]2CN(Cc3nc(C4CC4)no3)Cc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-2-6-15(7-3-1)19-13-24(12-17-8-4-5-9-18(17)19)14-20-22-21(23-25-20)16-10-11-16/h1-9,16,19H,10-14H2/t19-/m0/s1
InChIKeyPAAJPQUOVIGIPN-IBGZPJMESA-N
XLogP4.09
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 47053432
(1R)-2-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95309336
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3H-isoindol-1-one
CID 142140817
4-phenyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 142167695
3-cyclopropyl-5-[[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
CID 95630116
3-cyclopropyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 47022082
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556639
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 56818425
3'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 71930493
2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 112812893
(4S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103734
[4-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 126775264

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole (CID 36721570) is 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole is c1ccc([C@@H]2CN(Cc3nc(C4CC4)no3)Cc3ccccc32)cc1.
What is the InChIKey of 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PAAJPQUOVIGIPN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-6-15(7-3-1)19-13-24(12-17-8-4-5-9-18(17)19)14-20-22-21(23-25-20)16-10-11-16/h1-9,16,19H,10-14H2/t19-/m0/s1.
What are the key properties of 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 36721570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).