methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

C17H20N2O4S — CID 53069044

IUPACmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(C)n1C
InChIInChI=1S/C17H20N2O4S/c1-12-16(10-15(18(12)2)17(20)23-3)24(21,22)19-9-8-13-6-4-5-7-14(13)11-19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyGJAZSDUYVMZRHU-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069044) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069044
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(C)n1C
InChIInChI=1S/C17H20N2O4S/c1-12-16(10-15(18(12)2)17(20)23-3)24(21,22)19-9-8-13-6-4-5-7-14(13)11-19/h4-7,10H,8-9,11H2,1-3H3
InChIKeyGJAZSDUYVMZRHU-UHFFFAOYSA-N
XLogP1.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
CID 177323711
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
CID 20972310
ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
CID 177323502
ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323552
methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate (CID 53069044) is methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(C)n1C.
What is the InChIKey of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is GJAZSDUYVMZRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-16(10-15(18(12)2)17(20)23-3)24(21,22)19-9-8-13-6-4-5-7-14(13)11-19/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate?
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).