2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H21N3O4 — CID 119196029

IUPAC2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)c1noc(CCC(=O)N2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C18H21N3O4/c1-11(2)17-19-15(25-20-17)7-8-16(22)21-10-13-6-4-3-5-12(13)9-14(21)18(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24)
InChIKeyIVUQMIBWIJCRSQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.16
Rot. Bonds5

About 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196029) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119196029
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)c1noc(CCC(=O)N2Cc3ccccc3CC2C(=O)O)n1
InChIInChI=1S/C18H21N3O4/c1-11(2)17-19-15(25-20-17)7-8-16(22)21-10-13-6-4-3-5-12(13)9-14(21)18(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24)
InChIKeyIVUQMIBWIJCRSQ-UHFFFAOYSA-N
XLogP2.16
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid 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-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125136931
(3S)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124696268
2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196063
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195588
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125152389
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95583677

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196029) is 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)c1noc(CCC(=O)N2Cc3ccccc3CC2C(=O)O)n1.
What is the InChIKey of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IVUQMIBWIJCRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)17-19-15(25-20-17)7-8-16(22)21-10-13-6-4-3-5-12(13)9-14(21)18(23)24/h3-6,11,14H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).