3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C21H26N4O3 — CID 119042061

IUPAC3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCc1c(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cnn1C(C)(C)C
InChIInChI=1S/C21H26N4O3/c1-14-17(12-22-25(14)21(2,3)4)19(26)23-9-8-16-15(13-23)6-5-7-18(16)24-10-11-28-20(24)27/h5-7,12H,8-11,13H2,1-4H3
InChIKeyCXDJVYQZRBCVGU-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.10
Rot. Bonds2

About 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 119042061) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID119042061
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCc1c(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cnn1C(C)(C)C
InChIInChI=1S/C21H26N4O3/c1-14-17(12-22-25(14)21(2,3)4)19(26)23-9-8-16-15(13-23)6-5-7-18(16)24-10-11-28-20(24)27/h5-7,12H,8-11,13H2,1-4H3
InChIKeyCXDJVYQZRBCVGU-UHFFFAOYSA-N
XLogP3.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119043296
3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75495706
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-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
3-[2-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
N-methyl-2-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325201
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-[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
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
5,6-dimethyl-3-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazine-4-carbonitrile
CID 133325233
tert-butyl 5-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146285364
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 120803983

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 119042061) is 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is Cc1c(C(=O)N2CCc3c(cccc3N3CCOC3=O)C2)cnn1C(C)(C)C.
What is the InChIKey of 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is CXDJVYQZRBCVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-17(12-22-25(14)21(2,3)4)19(26)23-9-8-16-15(13-23)6-5-7-18(16)24-10-11-28-20(24)27/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 119042061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).