3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C22H28N4O3 — CID 119043296

IUPAC3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCCC(CC)n1nc(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cc1C
InChIInChI=1S/C22H28N4O3/c1-4-17(5-2)26-15(3)13-19(23-26)21(27)24-10-9-18-16(14-24)7-6-8-20(18)25-11-12-29-22(25)28/h6-8,13,17H,4-5,9-12,14H2,1-3H3
InChIKeyRFCXNBLDUXBQQG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 119043296) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID119043296
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCCC(CC)n1nc(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cc1C
InChIInChI=1S/C22H28N4O3/c1-4-17(5-2)26-15(3)13-19(23-26)21(27)24-10-9-18-16(14-24)7-6-8-20(18)25-11-12-29-22(25)28/h6-8,13,17H,4-5,9-12,14H2,1-3H3
InChIKeyRFCXNBLDUXBQQG-UHFFFAOYSA-N
XLogP3.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042181
3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75495706
3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042061
3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 71988759
3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 97079103
5-chloro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325177
3-[2-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325144
5,6-dimethyl-3-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazine-4-carbonitrile
CID 133325233
6-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514673
3-[2-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325272
3-(1,3-dihydroisoindole-2-carbonyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215506

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 119043296) is 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is CCC(CC)n1nc(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cc1C.
What is the InChIKey of 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is RFCXNBLDUXBQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-17(5-2)26-15(3)13-19(23-26)21(27)24-10-9-18-16(14-24)7-6-8-20(18)25-11-12-29-22(25)28/h6-8,13,17H,4-5,9-12,14H2,1-3H3.
What are the key properties of 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 119043296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).