(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H20N2O5S — CID 42921239

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1cc(C)no1
InChIInChI=1S/C17H20N2O5S/c1-3-25(21,22)19-10-14-7-5-4-6-13(14)9-16(19)17(20)23-11-15-8-12(2)18-24-15/h4-8,16H,3,9-11H2,1-2H3
InChIKeyRBMPGGUSMAMZFJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.80
Rot. Bonds5

About (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42921239) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42921239
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1cc(C)no1
InChIInChI=1S/C17H20N2O5S/c1-3-25(21,22)19-10-14-7-5-4-6-13(14)9-16(19)17(20)23-11-15-8-12(2)18-24-15/h4-8,16H,3,9-11H2,1-2H3
InChIKeyRBMPGGUSMAMZFJ-UHFFFAOYSA-N
XLogP1.80
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51568191
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4874980
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
(3-methyl-1,2-oxazol-5-yl)methyl (2S)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 97004960
(3-methyl-1,2-oxazol-5-yl)methyl (2R)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 97004961
(3-methyl-1,2-oxazol-5-yl)methyl (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxylate
CID 9473298
(3-methyl-1,2-oxazol-5-yl)methyl 1H-isoquinoline-2-carboxylate
CID 66654778
N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91774727
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 5037218
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42921239) is (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1cc(C)no1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RBMPGGUSMAMZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-25(21,22)19-10-14-7-5-4-6-13(14)9-16(19)17(20)23-11-15-8-12(2)18-24-15/h4-8,16H,3,9-11H2,1-2H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).