3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

C16H21N5O2 — CID 125442811

IUPAC3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC[C@H](CN1CCc2ccccc2C1)NCc1noc(C(N)=O)n1
InChIInChI=1S/C16H21N5O2/c1-11(18-8-14-19-16(15(17)22)23-20-14)9-21-7-6-12-4-2-3-5-13(12)10-21/h2-5,11,18H,6-10H2,1H3,(H2,17,22)/t11-/m1/s1
InChIKeyQBZKICJSRRPDQC-LLVKDONJSA-N
MW315.38 g/mol
LogP0.70
Rot. Bonds6

About 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 125442811) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID125442811
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC[C@H](CN1CCc2ccccc2C1)NCc1noc(C(N)=O)n1
InChIInChI=1S/C16H21N5O2/c1-11(18-8-14-19-16(15(17)22)23-20-14)9-21-7-6-12-4-2-3-5-13(12)10-21/h2-5,11,18H,6-10H2,1H3,(H2,17,22)/t11-/m1/s1
InChIKeyQBZKICJSRRPDQC-LLVKDONJSA-N
XLogP0.70
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-2-amine
CID 95228083
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 97112518
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]propan-2-amine
CID 131922732
1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 131904680
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2H-triazole-4-carboxamide
CID 95707705
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-prop-1-en-2-ylpropan-1-amine
CID 138663721
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 125170468
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 95716732
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-pyrazin-2-ylbenzamide
CID 125166524

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 125442811) is 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is C[C@H](CN1CCc2ccccc2C1)NCc1noc(C(N)=O)n1.
What is the InChIKey of 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QBZKICJSRRPDQC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11(18-8-14-19-16(15(17)22)23-20-14)9-21-7-6-12-4-2-3-5-13(12)10-21/h2-5,11,18H,6-10H2,1H3,(H2,17,22)/t11-/m1/s1.
What are the key properties of 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 125442811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).