(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H19N3O4 — CID 124696268

IUPAC(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(CCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)O)n1
InChIInChI=1S/C17H19N3O4/c1-11-18-15(24-19-11)7-4-8-16(21)20-10-13-6-3-2-5-12(13)9-14(20)17(22)23/h2-3,5-6,14H,4,7-10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyBOXKZHMDWBSBFA-AWEZNQCLSA-N
MW329.36 g/mol
LogP1.74
Rot. Bonds5

About (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124696268) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124696268
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(CCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)O)n1
InChIInChI=1S/C17H19N3O4/c1-11-18-15(24-19-11)7-4-8-16(21)20-10-13-6-3-2-5-12(13)9-14(20)17(22)23/h2-3,5-6,14H,4,7-10H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyBOXKZHMDWBSBFA-AWEZNQCLSA-N
XLogP1.74
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196029
(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125136931
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702048
2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196063
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
CID 56798349
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124696268) is (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1noc(CCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)O)n1.
What is the InChIKey of (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BOXKZHMDWBSBFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-18-15(24-19-11)7-4-8-16(21)20-10-13-6-3-2-5-12(13)9-14(20)17(22)23/h2-3,5-6,14H,4,7-10H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124696268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).