(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C20H20N4O2 — CID 95303271

IUPAC(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccccc1-c1noc(CN2CCc3ccccc3[C@H]2C(N)=O)n1
InChIInChI=1S/C20H20N4O2/c1-13-6-2-4-8-15(13)20-22-17(26-23-20)12-24-11-10-14-7-3-5-9-16(14)18(24)19(21)25/h2-9,18H,10-12H2,1H3,(H2,21,25)/t18-/m0/s1
InChIKeyHEZWFNLOBQQNIW-SFHVURJKSA-N
MW348.41 g/mol
LogP2.63
Rot. Bonds4

About (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 95303271) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID95303271
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccccc1-c1noc(CN2CCc3ccccc3[C@H]2C(N)=O)n1
InChIInChI=1S/C20H20N4O2/c1-13-6-2-4-8-15(13)20-22-17(26-23-20)12-24-11-10-14-7-3-5-9-16(14)18(24)19(21)25/h2-9,18H,10-12H2,1H3,(H2,21,25)/t18-/m0/s1
InChIKeyHEZWFNLOBQQNIW-SFHVURJKSA-N
XLogP2.63
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Related Compounds

(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232418
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55617886
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 86952151
1-(2,3-dihydroindol-1-yl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanone
CID 38638828
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173081049
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2-carbonitrile
CID 79094644
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595642
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138349
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 95303271) is (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1ccccc1-c1noc(CN2CCc3ccccc3[C@H]2C(N)=O)n1.
What is the InChIKey of (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is HEZWFNLOBQQNIW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13-6-2-4-8-15(13)20-22-17(26-23-20)12-24-11-10-14-7-3-5-9-16(14)18(24)19(21)25/h2-9,18H,10-12H2,1H3,(H2,21,25)/t18-/m0/s1.
What are the key properties of (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 95303271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).