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

C20H20N4O3 — CID 87040166

IUPAC(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(-c2noc(CN3Cc4ccccc4C[C@H]3C(N)=O)n2)c1
InChIInChI=1S/C20H20N4O3/c1-26-16-8-4-7-14(9-16)20-22-18(27-23-20)12-24-11-15-6-3-2-5-13(15)10-17(24)19(21)25/h2-9,17H,10-12H2,1H3,(H2,21,25)/t17-/m0/s1
InChIKeyNHQSUEUDSAAXBO-KRWDZBQOSA-N
MW364.41 g/mol
LogP2.16
Rot. Bonds5

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

(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 87040166) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID87040166
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(-c2noc(CN3Cc4ccccc4C[C@H]3C(N)=O)n2)c1
InChIInChI=1S/C20H20N4O3/c1-26-16-8-4-7-14(9-16)20-22-18(27-23-20)12-24-11-15-6-3-2-5-13(15)10-17(24)19(21)25/h2-9,17H,10-12H2,1H3,(H2,21,25)/t17-/m0/s1
InChIKeyNHQSUEUDSAAXBO-KRWDZBQOSA-N
XLogP2.16
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24581914
(3R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34203188
(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
(2S,4R)-4-hydroxy-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 98754040
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066
(3S)-2-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935092
pyrrolidin-1-yl-[2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 47039341
(3R)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343776
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 87040166) is (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc(-c2noc(CN3Cc4ccccc4C[C@H]3C(N)=O)n2)c1.
What is the InChIKey of (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NHQSUEUDSAAXBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-16-8-4-7-14(9-16)20-22-18(27-23-20)12-24-11-15-6-3-2-5-13(15)10-17(24)19(21)25/h2-9,17H,10-12H2,1H3,(H2,21,25)/t17-/m0/s1.
What are the key properties of (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 87040166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).