3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C25H27N5O3 — CID 90355979

IUPAC3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIInChI=1S/C25H27N5O3/c1-15(2)30-14-19-12-17(5-7-22(19)27-30)25-26-24(28-33-25)21-6-4-18-13-29(11-9-23(31)32)10-8-20(18)16(21)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,31,32)
InChIKeySQRJIGUCHIKCSS-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.48
Rot. Bonds6

About 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 90355979) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID90355979
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIInChI=1S/C25H27N5O3/c1-15(2)30-14-19-12-17(5-7-22(19)27-30)25-26-24(28-33-25)21-6-4-18-13-29(11-9-23(31)32)10-8-20(18)16(21)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,31,32)
InChIKeySQRJIGUCHIKCSS-UHFFFAOYSA-N
XLogP4.48
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 90355979) is 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is Cc1c(-c2noc(-c3ccc4nn(C(C)C)cc4c3)n2)ccc2c1CCN(CCC(=O)O)C2.
What is the InChIKey of 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is SQRJIGUCHIKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)30-14-19-12-17(5-7-22(19)27-30)25-26-24(28-33-25)21-6-4-18-13-29(11-9-23(31)32)10-8-20(18)16(21)3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,31,32).
What are the key properties of 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 90355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).