3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

C15H17N3O — CID 104895668

IUPAC3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCC1(c2noc([C@@H]3Cc4ccccc4CN3)n2)CC1
InChIInChI=1S/C15H17N3O/c1-15(6-7-15)14-17-13(19-18-14)12-8-10-4-2-3-5-11(10)9-16-12/h2-5,12,16H,6-9H2,1H3/t12-/m0/s1
InChIKeyMVHUHZYFBGQQEY-LBPRGKRZSA-N
MW255.32 g/mol
LogP2.51
Rot. Bonds2

About 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole

3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (PubChem CID 104895668) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
PubChem CID104895668
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
SMILESCC1(c2noc([C@@H]3Cc4ccccc4CN3)n2)CC1
InChIInChI=1S/C15H17N3O/c1-15(6-7-15)14-17-13(19-18-14)12-8-10-4-2-3-5-11(10)9-16-12/h2-5,12,16H,6-9H2,1H3/t12-/m0/s1
InChIKeyMVHUHZYFBGQQEY-LBPRGKRZSA-N
XLogP2.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
N,N-diethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116806191
3-(3-methoxypropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895641
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790405
3-(methylsulfonylmethyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104895631
5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 28539833
3-(1-methylpyrazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 65196042
N-cyclopropyl-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 102790954
5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-3-(1,3-thiazol-4-yl)-1,2,4-oxadiazole
CID 104915425
3-(1,4-dithian-2-yl)-5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole
CID 104915398
5-[(1S,2S)-2-methyl-2-phenylcyclopropyl]-3-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 167027018
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 104896049

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole (CID 104895668) is 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is CC1(c2noc([C@@H]3Cc4ccccc4CN3)n2)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
The InChIKey is MVHUHZYFBGQQEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(6-7-15)14-17-13(19-18-14)12-8-10-4-2-3-5-11(10)9-16-12/h2-5,12,16H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole?
3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole has a molecular weight of 255.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104895668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).