2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C21H21N3O3S — CID 154865681

IUPAC2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc2nc(CSCC(=O)N3CCc4ccccc4C3C(=O)O)cn2c1
InChIInChI=1S/C21H21N3O3S/c1-14-6-7-18-22-16(11-23(18)10-14)12-28-13-19(25)24-9-8-15-4-2-3-5-17(15)20(24)21(26)27/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,26,27)
InChIKeyVYYMOHBWBZDCRD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 154865681) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID154865681
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc2nc(CSCC(=O)N3CCc4ccccc4C3C(=O)O)cn2c1
InChIInChI=1S/C21H21N3O3S/c1-14-6-7-18-22-16(11-23(18)10-14)12-28-13-19(25)24-9-8-15-4-2-3-5-17(15)20(24)21(26)27/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,26,27)
InChIKeyVYYMOHBWBZDCRD-UHFFFAOYSA-N
XLogP3.09
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 154865681) is 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc2nc(CSCC(=O)N3CCc4ccccc4C3C(=O)O)cn2c1.
What is the InChIKey of 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is VYYMOHBWBZDCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-6-7-18-22-16(11-23(18)10-14)12-28-13-19(25)24-9-8-15-4-2-3-5-17(15)20(24)21(26)27/h2-7,10-11,20H,8-9,12-13H2,1H3,(H,26,27).
What are the key properties of 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 154865681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).