3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

C16H19N3O2 — CID 116703411

IUPAC3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESCOC(c1noc(-c2cccc3c2CCNC3)n1)C1CC1
InChIInChI=1S/C16H19N3O2/c1-20-14(10-5-6-10)15-18-16(21-19-15)13-4-2-3-11-9-17-8-7-12(11)13/h2-4,10,14,17H,5-9H2,1H3
InChIKeyXDKYOSQRSNTCHV-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.48
Rot. Bonds4

About 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (PubChem CID 116703411) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
PubChem CID116703411
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESCOC(c1noc(-c2cccc3c2CCNC3)n1)C1CC1
InChIInChI=1S/C16H19N3O2/c1-20-14(10-5-6-10)15-18-16(21-19-15)13-4-2-3-11-9-17-8-7-12(11)13/h2-4,10,14,17H,5-9H2,1H3
InChIKeyXDKYOSQRSNTCHV-UHFFFAOYSA-N
XLogP2.48
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methoxypropyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116701672
3-tert-butyl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559097
3-(oxolan-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559126
2-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826903
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
N,N-dimethyl-1-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 104559134
3-(oxan-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559129
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
3-(4-bromothiophen-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559114
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (CID 116703411) is 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is COC(c1noc(-c2cccc3c2CCNC3)n1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The InChIKey is XDKYOSQRSNTCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-20-14(10-5-6-10)15-18-16(21-19-15)13-4-2-3-11-9-17-8-7-12(11)13/h2-4,10,14,17H,5-9H2,1H3.
What are the key properties of 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole has a molecular weight of 285.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116703411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).